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Showing metabocard for Petunin (HMDB0030806)

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enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:39:09 UTC
Update Date2022-03-07 02:52:42 UTC
HMDB IDHMDB0030806
Secondary Accession Numbers
  • HMDB30806
Metabolite Identification
Common NamePetunin
DescriptionPetunin 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
Data?1563862041
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030806 (Petunin)

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
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   -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
Download

3D MOL for HMDB0030806 (Petunin)

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
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   -3.1525   -0.5270    2.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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   -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
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    7.5253    2.9566   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8201   -1.8159   -2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 30 65  1  0
 32 66  1  0
 33 67  1  0
 33 68  1  0
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 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
Download

3D SDF for HMDB0030806 (Petunin)

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

$$$$
Download

3D-SDF for HMDB0030806 (Petunin)

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
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    7.4717   -1.0936   -2.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  9 10  1  0
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  5 41  2  0
 41 42  1  0
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 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
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 18 56  1  0
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 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
Download

PDB for HMDB0030806 (Petunin)

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
Download

3D PDB for HMDB0030806 (Petunin)

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
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SMILES for HMDB0030806 (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
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INCHI for HMDB0030806 (Petunin)

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
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
MuscadininHMDB
Petunidin 3,5-di-O-beta-D-glucosideHMDB
Chemical FormulaC28H33O17
Average Molecular Weight641.5514
Monoisotopic Molecular Weight641.17177463
IUPAC Name2-(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 Name2-(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 Number25846-73-5
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 KeyKLRABYJGMPNMSA-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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentAnthocyanidin-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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point300 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.12 g/LALOGPS
logP-0.12ALOGPS
logP-2.5ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)6.66ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area281.82 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity154.87 m³·mol⁻¹ChemAxon
Polarizability61.09 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+234.15330932474
DeepCCS[M-H]-232.32830932474
DeepCCS[M-2H]-265.5730932474
DeepCCS[M+Na]+239.88930932474
AllCCS[M+H]+237.232859911
AllCCS[M+H-H2O]+236.132859911
AllCCS[M+NH4]+238.132859911
AllCCS[M+Na]+238.432859911
AllCCS[M-H]-234.032859911
AllCCS[M+Na-2H]-236.532859911
AllCCS[M+HCOO]-239.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.67 minutes32390414
Predicted by Siyang on May 30, 202211.4477 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.05 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid329.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid992.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid214.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid98.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid192.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid75.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid347.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid362.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)897.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid670.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid187.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1052.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid229.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid268.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate614.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA583.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water459.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PetuninCOC1=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)=C25785.9Standard polar33892256
PetuninCOC1=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)=C25750.6Standard non polar33892256
PetuninCOC1=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)=C25972.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Petunin,1TMS,isomer #1COC1=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)C5759.7Semi standard non polar33892256
Petunin,1TMS,isomer #10COC1=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)=C1O5803.2Semi standard non polar33892256
Petunin,1TMS,isomer #11COC1=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)=C1O5854.9Semi standard non polar33892256
Petunin,1TMS,isomer #2COC1=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)=C1O5844.8Semi standard non polar33892256
Petunin,1TMS,isomer #3COC1=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)=C1O5762.3Semi standard non polar33892256
Petunin,1TMS,isomer #4COC1=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)=C1O5803.8Semi standard non polar33892256
Petunin,1TMS,isomer #5COC1=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)=C1O5782.0Semi standard non polar33892256
Petunin,1TMS,isomer #6COC1=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)=C1O5808.1Semi standard non polar33892256
Petunin,1TMS,isomer #7COC1=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)=C1O5760.1Semi standard non polar33892256
Petunin,1TMS,isomer #8COC1=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)=C1O5804.0Semi standard non polar33892256
Petunin,1TMS,isomer #9COC1=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)=C1O5781.7Semi standard non polar33892256
Petunin,2TMS,isomer #1COC1=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)C5591.3Semi standard non polar33892256
Petunin,2TMS,isomer #10COC1=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)C5606.7Semi standard non polar33892256
Petunin,2TMS,isomer #11COC1=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)=C1O5652.7Semi standard non polar33892256
Petunin,2TMS,isomer #12COC1=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)=C1O5608.5Semi standard non polar33892256
Petunin,2TMS,isomer #13COC1=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)=C1O5627.5Semi standard non polar33892256
Petunin,2TMS,isomer #14COC1=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)=C1O5594.4Semi standard non polar33892256
Petunin,2TMS,isomer #15COC1=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)=C1O5639.0Semi standard non polar33892256
Petunin,2TMS,isomer #16COC1=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)=C1O5609.3Semi standard non polar33892256
Petunin,2TMS,isomer #17COC1=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)=C1O5627.7Semi standard non polar33892256
Petunin,2TMS,isomer #18COC1=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)=C1O5592.5Semi standard non polar33892256
Petunin,2TMS,isomer #19COC1=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)=C1O5641.0Semi standard non polar33892256
Petunin,2TMS,isomer #2COC1=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)C5568.7Semi standard non polar33892256
Petunin,2TMS,isomer #20COC1=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)=C1O5610.2Semi standard non polar33892256
Petunin,2TMS,isomer #21COC1=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)=C1O5586.8Semi standard non polar33892256
Petunin,2TMS,isomer #22COC1=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)=C1O5594.4Semi standard non polar33892256
Petunin,2TMS,isomer #23COC1=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)=C1O5573.1Semi standard non polar33892256
Petunin,2TMS,isomer #24COC1=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)=C1O5608.5Semi standard non polar33892256
Petunin,2TMS,isomer #25COC1=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)=C1O5606.1Semi standard non polar33892256
Petunin,2TMS,isomer #26COC1=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)=C1O5584.0Semi standard non polar33892256
Petunin,2TMS,isomer #27COC1=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)=C1O5622.3Semi standard non polar33892256
Petunin,2TMS,isomer #28COC1=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)=C1O5641.9Semi standard non polar33892256
Petunin,2TMS,isomer #29COC1=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)=C1O5594.4Semi standard non polar33892256
Petunin,2TMS,isomer #3COC1=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)C5585.4Semi standard non polar33892256
Petunin,2TMS,isomer #30COC1=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)=C1O5620.1Semi standard non polar33892256
Petunin,2TMS,isomer #31COC1=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)=C1O5593.1Semi standard non polar33892256
Petunin,2TMS,isomer #32COC1=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)=C1O5630.2Semi standard non polar33892256
Petunin,2TMS,isomer #33COC1=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)=C1O5614.9Semi standard non polar33892256
Petunin,2TMS,isomer #34COC1=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)=C1O5628.5Semi standard non polar33892256
Petunin,2TMS,isomer #35COC1=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)=C1O5605.9Semi standard non polar33892256
Petunin,2TMS,isomer #36COC1=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)=C1O5572.7Semi standard non polar33892256
Petunin,2TMS,isomer #37COC1=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)=C1O5592.3Semi standard non polar33892256
Petunin,2TMS,isomer #38COC1=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)=C1O5564.1Semi standard non polar33892256
Petunin,2TMS,isomer #39COC1=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)=C1O5605.3Semi standard non polar33892256
Petunin,2TMS,isomer #4COC1=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)C5551.9Semi standard non polar33892256
Petunin,2TMS,isomer #40COC1=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)=C1O5645.9Semi standard non polar33892256
Petunin,2TMS,isomer #41COC1=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)=C1O5655.4Semi standard non polar33892256
Petunin,2TMS,isomer #42COC1=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)=C1O5610.9Semi standard non polar33892256
Petunin,2TMS,isomer #43COC1=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)=C1O5631.4Semi standard non polar33892256
Petunin,2TMS,isomer #44COC1=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)=C1O5605.6Semi standard non polar33892256
Petunin,2TMS,isomer #45COC1=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)=C1O5644.3Semi standard non polar33892256
Petunin,2TMS,isomer #46COC1=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)=C1O5608.6Semi standard non polar33892256
Petunin,2TMS,isomer #47COC1=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)=C1O5604.9Semi standard non polar33892256
Petunin,2TMS,isomer #48COC1=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)=C1O5583.4Semi standard non polar33892256
Petunin,2TMS,isomer #49COC1=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)=C1O5619.3Semi standard non polar33892256
Petunin,2TMS,isomer #5COC1=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)C5597.5Semi standard non polar33892256
Petunin,2TMS,isomer #50COC1=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)=C1O5641.6Semi standard non polar33892256
Petunin,2TMS,isomer #51COC1=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)=C1O5616.0Semi standard non polar33892256
Petunin,2TMS,isomer #52COC1=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)=C1O5628.3Semi standard non polar33892256
Petunin,2TMS,isomer #53COC1=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)=C1O5605.9Semi standard non polar33892256
Petunin,2TMS,isomer #54COC1=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)=C1O5647.2Semi standard non polar33892256
Petunin,2TMS,isomer #55COC1=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)=C1O5651.8Semi standard non polar33892256
Petunin,2TMS,isomer #6COC1=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)C5568.7Semi standard non polar33892256
Petunin,2TMS,isomer #7COC1=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)C5585.9Semi standard non polar33892256
Petunin,2TMS,isomer #8COC1=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)C5550.6Semi standard non polar33892256
Petunin,2TMS,isomer #9COC1=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)C5600.2Semi standard non polar33892256
Petunin,3TMS,isomer #1COC1=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)C5338.8Semi standard non polar33892256
Petunin,3TMS,isomer #10COC1=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)C5398.6Semi standard non polar33892256
Petunin,3TMS,isomer #100COC1=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)=C1O5454.9Semi standard non polar33892256
Petunin,3TMS,isomer #101COC1=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)=C1O5418.6Semi standard non polar33892256
Petunin,3TMS,isomer #102COC1=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)=C1O5386.0Semi standard non polar33892256
Petunin,3TMS,isomer #103COC1=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)=C1O5435.6Semi standard non polar33892256
Petunin,3TMS,isomer #104COC1=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)=C1O5467.2Semi standard non polar33892256
Petunin,3TMS,isomer #105COC1=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)=C1O5436.1Semi standard non polar33892256
Petunin,3TMS,isomer #106COC1=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)=C1O5484.6Semi standard non polar33892256
Petunin,3TMS,isomer #107COC1=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)=C1O5409.0Semi standard non polar33892256
Petunin,3TMS,isomer #108COC1=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)=C1O5480.0Semi standard non polar33892256
Petunin,3TMS,isomer #109COC1=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)=C1O5458.4Semi standard non polar33892256
Petunin,3TMS,isomer #11COC1=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)C5364.1Semi standard non polar33892256
Petunin,3TMS,isomer #110COC1=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)=C1O5410.5Semi standard non polar33892256
Petunin,3TMS,isomer #111COC1=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)=C1O5450.6Semi standard non polar33892256
Petunin,3TMS,isomer #112COC1=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)=C1O5406.7Semi standard non polar33892256
Petunin,3TMS,isomer #113COC1=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)=C1O5457.9Semi standard non polar33892256
Petunin,3TMS,isomer #114COC1=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)=C1O5404.3Semi standard non polar33892256
Petunin,3TMS,isomer #115COC1=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)=C1O5434.2Semi standard non polar33892256
Petunin,3TMS,isomer #116COC1=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)=C1O5458.8Semi standard non polar33892256
Petunin,3TMS,isomer #117COC1=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)=C1O5431.2Semi standard non polar33892256
Petunin,3TMS,isomer #118COC1=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)=C1O5473.6Semi standard non polar33892256
Petunin,3TMS,isomer #119COC1=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)=C1O5410.3Semi standard non polar33892256
Petunin,3TMS,isomer #12COC1=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)C5423.2Semi standard non polar33892256
Petunin,3TMS,isomer #120COC1=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)=C1O5437.2Semi standard non polar33892256
Petunin,3TMS,isomer #121COC1=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)=C1O5441.2Semi standard non polar33892256
Petunin,3TMS,isomer #122COC1=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)=C1O5468.7Semi standard non polar33892256
Petunin,3TMS,isomer #123COC1=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)=C1O5440.5Semi standard non polar33892256
Petunin,3TMS,isomer #124COC1=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)=C1O5469.4Semi standard non polar33892256
Petunin,3TMS,isomer #125COC1=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)=C1O5481.2Semi standard non polar33892256
Petunin,3TMS,isomer #126COC1=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)=C1O5394.2Semi standard non polar33892256
Petunin,3TMS,isomer #127COC1=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)=C1O5425.6Semi standard non polar33892256
Petunin,3TMS,isomer #128COC1=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)=C1O5446.2Semi standard non polar33892256
Petunin,3TMS,isomer #129COC1=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)=C1O5474.7Semi standard non polar33892256
Petunin,3TMS,isomer #13COC1=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)C5349.7Semi standard non polar33892256
Petunin,3TMS,isomer #130COC1=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)=C1O5501.4Semi standard non polar33892256
Petunin,3TMS,isomer #131COC1=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)=C1O5369.7Semi standard non polar33892256
Petunin,3TMS,isomer #132COC1=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)=C1O5406.3Semi standard non polar33892256
Petunin,3TMS,isomer #133COC1=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)=C1O5357.7Semi standard non polar33892256
Petunin,3TMS,isomer #134COC1=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)=C1O5413.6Semi standard non polar33892256
Petunin,3TMS,isomer #135COC1=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)=C1O5452.6Semi standard non polar33892256
Petunin,3TMS,isomer #136COC1=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)=C1O5418.6Semi standard non polar33892256
Petunin,3TMS,isomer #137COC1=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)=C1O5386.6Semi standard non polar33892256
Petunin,3TMS,isomer #138COC1=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)=C1O5437.5Semi standard non polar33892256
Petunin,3TMS,isomer #139COC1=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)=C1O5453.9Semi standard non polar33892256
Petunin,3TMS,isomer #14COC1=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)C5385.8Semi standard non polar33892256
Petunin,3TMS,isomer #140COC1=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)=C1O5394.8Semi standard non polar33892256
Petunin,3TMS,isomer #141COC1=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)=C1O5426.1Semi standard non polar33892256
Petunin,3TMS,isomer #142COC1=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)=C1O5481.5Semi standard non polar33892256
Petunin,3TMS,isomer #143COC1=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)=C1O5442.3Semi standard non polar33892256
Petunin,3TMS,isomer #144COC1=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)=C1O5441.9Semi standard non polar33892256
Petunin,3TMS,isomer #145COC1=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)=C1O5488.0Semi standard non polar33892256
Petunin,3TMS,isomer #146COC1=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)=C1O5423.1Semi standard non polar33892256
Petunin,3TMS,isomer #147COC1=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)=C1O5457.0Semi standard non polar33892256
Petunin,3TMS,isomer #148COC1=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)=C1O5413.6Semi standard non polar33892256
Petunin,3TMS,isomer #149COC1=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)=C1O5465.9Semi standard non polar33892256
Petunin,3TMS,isomer #15COC1=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)C5338.7Semi standard non polar33892256
Petunin,3TMS,isomer #150COC1=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)=C1O5467.7Semi standard non polar33892256
Petunin,3TMS,isomer #151COC1=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)=C1O5436.9Semi standard non polar33892256
Petunin,3TMS,isomer #152COC1=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)=C1O5485.6Semi standard non polar33892256
Petunin,3TMS,isomer #153COC1=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)=C1O5447.2Semi standard non polar33892256
Petunin,3TMS,isomer #154COC1=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)=C1O5475.0Semi standard non polar33892256
Petunin,3TMS,isomer #155COC1=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)=C1O5489.8Semi standard non polar33892256
Petunin,3TMS,isomer #156COC1=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)=C1O5415.9Semi standard non polar33892256
Petunin,3TMS,isomer #157COC1=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)=C1O5385.7Semi standard non polar33892256
Petunin,3TMS,isomer #158COC1=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)=C1O5439.4Semi standard non polar33892256
Petunin,3TMS,isomer #159COC1=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)=C1O5409.8Semi standard non polar33892256
Petunin,3TMS,isomer #16COC1=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)C5397.3Semi standard non polar33892256
Petunin,3TMS,isomer #160COC1=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)=C1O5482.1Semi standard non polar33892256
Petunin,3TMS,isomer #161COC1=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)=C1O5460.6Semi standard non polar33892256
Petunin,3TMS,isomer #162COC1=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)=C1O5406.0Semi standard non polar33892256
Petunin,3TMS,isomer #163COC1=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)=C1O5435.3Semi standard non polar33892256
Petunin,3TMS,isomer #164COC1=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)=C1O5503.3Semi standard non polar33892256
Petunin,3TMS,isomer #165COC1=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)=C1O5455.2Semi standard non polar33892256
Petunin,3TMS,isomer #17COC1=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)C5375.3Semi standard non polar33892256
Petunin,3TMS,isomer #18COC1=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)C5387.2Semi standard non polar33892256
Petunin,3TMS,isomer #19COC1=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)C5425.2Semi standard non polar33892256
Petunin,3TMS,isomer #2COC1=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)C5385.9Semi standard non polar33892256
Petunin,3TMS,isomer #20COC1=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)C5384.2Semi standard non polar33892256
Petunin,3TMS,isomer #21COC1=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)C5420.3Semi standard non polar33892256
Petunin,3TMS,isomer #22COC1=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)C5378.1Semi standard non polar33892256
Petunin,3TMS,isomer #23COC1=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)C5428.6Semi standard non polar33892256
Petunin,3TMS,isomer #24COC1=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)C5420.0Semi standard non polar33892256
Petunin,3TMS,isomer #25COC1=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)C5434.8Semi standard non polar33892256
Petunin,3TMS,isomer #26COC1=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)C5338.3Semi standard non polar33892256
Petunin,3TMS,isomer #27COC1=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)C5381.1Semi standard non polar33892256
Petunin,3TMS,isomer #28COC1=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)C5323.2Semi standard non polar33892256
Petunin,3TMS,isomer #29COC1=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)C5385.5Semi standard non polar33892256
Petunin,3TMS,isomer #3COC1=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)C5331.5Semi standard non polar33892256
Petunin,3TMS,isomer #30COC1=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)C5375.9Semi standard non polar33892256
Petunin,3TMS,isomer #31COC1=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)C5396.8Semi standard non polar33892256
Petunin,3TMS,isomer #32COC1=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)C5428.5Semi standard non polar33892256
Petunin,3TMS,isomer #33COC1=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)C5383.6Semi standard non polar33892256
Petunin,3TMS,isomer #34COC1=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)C5439.9Semi standard non polar33892256
Petunin,3TMS,isomer #35COC1=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)C5427.8Semi standard non polar33892256
Petunin,3TMS,isomer #36COC1=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)C5398.6Semi standard non polar33892256
Petunin,3TMS,isomer #37COC1=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)C5361.7Semi standard non polar33892256
Petunin,3TMS,isomer #38COC1=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)C5422.8Semi standard non polar33892256
Petunin,3TMS,isomer #39COC1=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)C5374.7Semi standard non polar33892256
Petunin,3TMS,isomer #4COC1=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)C5393.0Semi standard non polar33892256
Petunin,3TMS,isomer #40COC1=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)C5385.3Semi standard non polar33892256
Petunin,3TMS,isomer #41COC1=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)C5424.0Semi standard non polar33892256
Petunin,3TMS,isomer #42COC1=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)C5421.1Semi standard non polar33892256
Petunin,3TMS,isomer #43COC1=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)C5432.7Semi standard non polar33892256
Petunin,3TMS,isomer #44COC1=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)C5373.8Semi standard non polar33892256
Petunin,3TMS,isomer #45COC1=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)C5428.6Semi standard non polar33892256
Petunin,3TMS,isomer #46COC1=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)=C1O5385.3Semi standard non polar33892256
Petunin,3TMS,isomer #47COC1=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)=C1O5424.5Semi standard non polar33892256
Petunin,3TMS,isomer #48COC1=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)=C1O5372.4Semi standard non polar33892256
Petunin,3TMS,isomer #49COC1=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)=C1O5432.1Semi standard non polar33892256
Petunin,3TMS,isomer #5COC1=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)C5338.5Semi standard non polar33892256
Petunin,3TMS,isomer #50COC1=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)=C1O5384.1Semi standard non polar33892256
Petunin,3TMS,isomer #51COC1=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)=C1O5425.0Semi standard non polar33892256
Petunin,3TMS,isomer #52COC1=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)=C1O5372.1Semi standard non polar33892256
Petunin,3TMS,isomer #53COC1=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)=C1O5432.4Semi standard non polar33892256
Petunin,3TMS,isomer #54COC1=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)=C1O5423.8Semi standard non polar33892256
Petunin,3TMS,isomer #55COC1=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)=C1O5392.7Semi standard non polar33892256
Petunin,3TMS,isomer #56COC1=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)=C1O5447.9Semi standard non polar33892256
Petunin,3TMS,isomer #57COC1=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)=C1O5394.1Semi standard non polar33892256
Petunin,3TMS,isomer #58COC1=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)=C1O5413.2Semi standard non polar33892256
Petunin,3TMS,isomer #59COC1=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)=C1O5366.8Semi standard non polar33892256
Petunin,3TMS,isomer #6COC1=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)C5386.5Semi standard non polar33892256
Petunin,3TMS,isomer #60COC1=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)=C1O5424.1Semi standard non polar33892256
Petunin,3TMS,isomer #61COC1=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)=C1O5404.5Semi standard non polar33892256
Petunin,3TMS,isomer #62COC1=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)=C1O5442.3Semi standard non polar33892256
Petunin,3TMS,isomer #63COC1=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)=C1O5411.5Semi standard non polar33892256
Petunin,3TMS,isomer #64COC1=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)=C1O5440.8Semi standard non polar33892256
Petunin,3TMS,isomer #65COC1=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)=C1O5398.7Semi standard non polar33892256
Petunin,3TMS,isomer #66COC1=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)=C1O5445.9Semi standard non polar33892256
Petunin,3TMS,isomer #67COC1=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)=C1O5450.5Semi standard non polar33892256
Petunin,3TMS,isomer #68COC1=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)=C1O5366.0Semi standard non polar33892256
Petunin,3TMS,isomer #69COC1=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)=C1O5399.9Semi standard non polar33892256
Petunin,3TMS,isomer #7COC1=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)C5331.1Semi standard non polar33892256
Petunin,3TMS,isomer #70COC1=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)=C1O5348.5Semi standard non polar33892256
Petunin,3TMS,isomer #71COC1=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)=C1O5402.8Semi standard non polar33892256
Petunin,3TMS,isomer #72COC1=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)=C1O5424.6Semi standard non polar33892256
Petunin,3TMS,isomer #73COC1=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)=C1O5445.6Semi standard non polar33892256
Petunin,3TMS,isomer #74COC1=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)=C1O5401.5Semi standard non polar33892256
Petunin,3TMS,isomer #75COC1=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)=C1O5454.7Semi standard non polar33892256
Petunin,3TMS,isomer #76COC1=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)=C1O5423.9Semi standard non polar33892256
Petunin,3TMS,isomer #77COC1=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)=C1O5390.4Semi standard non polar33892256
Petunin,3TMS,isomer #78COC1=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)=C1O5446.0Semi standard non polar33892256
Petunin,3TMS,isomer #79COC1=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)=C1O5403.0Semi standard non polar33892256
Petunin,3TMS,isomer #8COC1=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)C5393.0Semi standard non polar33892256
Petunin,3TMS,isomer #80COC1=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)=C1O5442.5Semi standard non polar33892256
Petunin,3TMS,isomer #81COC1=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)=C1O5449.0Semi standard non polar33892256
Petunin,3TMS,isomer #82COC1=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)=C1O5387.3Semi standard non polar33892256
Petunin,3TMS,isomer #83COC1=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)=C1O5409.4Semi standard non polar33892256
Petunin,3TMS,isomer #84COC1=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)=C1O5368.5Semi standard non polar33892256
Petunin,3TMS,isomer #85COC1=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)=C1O5421.2Semi standard non polar33892256
Petunin,3TMS,isomer #86COC1=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)=C1O5415.7Semi standard non polar33892256
Petunin,3TMS,isomer #87COC1=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)=C1O5383.6Semi standard non polar33892256
Petunin,3TMS,isomer #88COC1=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)=C1O5437.6Semi standard non polar33892256
Petunin,3TMS,isomer #89COC1=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)=C1O5436.2Semi standard non polar33892256
Petunin,3TMS,isomer #9COC1=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)C5391.8Semi standard non polar33892256
Petunin,3TMS,isomer #90COC1=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)=C1O5404.3Semi standard non polar33892256
Petunin,3TMS,isomer #91COC1=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)=C1O5457.6Semi standard non polar33892256
Petunin,3TMS,isomer #92COC1=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)=C1O5437.3Semi standard non polar33892256
Petunin,3TMS,isomer #93COC1=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)=C1O5403.4Semi standard non polar33892256
Petunin,3TMS,isomer #94COC1=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)=C1O5458.0Semi standard non polar33892256
Petunin,3TMS,isomer #95COC1=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)=C1O5410.3Semi standard non polar33892256
Petunin,3TMS,isomer #96COC1=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)=C1O5437.6Semi standard non polar33892256
Petunin,3TMS,isomer #97COC1=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)=C1O5458.3Semi standard non polar33892256
Petunin,3TMS,isomer #98COC1=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)=C1O5429.6Semi standard non polar33892256
Petunin,3TMS,isomer #99COC1=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)=C1O5473.9Semi standard non polar33892256
Petunin,1TBDMS,isomer #1COC1=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)C5985.0Semi standard non polar33892256
Petunin,1TBDMS,isomer #10COC1=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)=C1O6017.5Semi standard non polar33892256
Petunin,1TBDMS,isomer #11COC1=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)=C1O6038.4Semi standard non polar33892256
Petunin,1TBDMS,isomer #2COC1=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)=C1O6014.6Semi standard non polar33892256
Petunin,1TBDMS,isomer #3COC1=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)=C1O5964.6Semi standard non polar33892256
Petunin,1TBDMS,isomer #4COC1=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)=C1O6021.0Semi standard non polar33892256
Petunin,1TBDMS,isomer #5COC1=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)=C1O5999.1Semi standard non polar33892256
Petunin,1TBDMS,isomer #6COC1=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)=C1O6019.6Semi standard non polar33892256
Petunin,1TBDMS,isomer #7COC1=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)=C1O5962.4Semi standard non polar33892256
Petunin,1TBDMS,isomer #8COC1=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)=C1O6020.8Semi standard non polar33892256
Petunin,1TBDMS,isomer #9COC1=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)=C1O5999.6Semi standard non polar33892256
Petunin,2TBDMS,isomer #1COC1=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)C6009.8Semi standard non polar33892256
Petunin,2TBDMS,isomer #10COC1=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)C5989.7Semi standard non polar33892256
Petunin,2TBDMS,isomer #11COC1=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)=C1O6042.6Semi standard non polar33892256
Petunin,2TBDMS,isomer #12COC1=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)=C1O5969.5Semi standard non polar33892256
Petunin,2TBDMS,isomer #13COC1=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)=C1O5996.2Semi standard non polar33892256
Petunin,2TBDMS,isomer #14COC1=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)=C1O5969.9Semi standard non polar33892256
Petunin,2TBDMS,isomer #15COC1=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)=C1O5997.8Semi standard non polar33892256
Petunin,2TBDMS,isomer #16COC1=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)=C1O5969.4Semi standard non polar33892256
Petunin,2TBDMS,isomer #17COC1=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)=C1O5997.8Semi standard non polar33892256
Petunin,2TBDMS,isomer #18COC1=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)=C1O5969.1Semi standard non polar33892256
Petunin,2TBDMS,isomer #19COC1=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)=C1O5998.5Semi standard non polar33892256
Petunin,2TBDMS,isomer #2COC1=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)C5947.0Semi standard non polar33892256
Petunin,2TBDMS,isomer #20COC1=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)=C1O5990.0Semi standard non polar33892256
Petunin,2TBDMS,isomer #21COC1=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)=C1O5935.5Semi standard non polar33892256
Petunin,2TBDMS,isomer #22COC1=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)=C1O5948.8Semi standard non polar33892256
Petunin,2TBDMS,isomer #23COC1=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)=C1O5925.3Semi standard non polar33892256
Petunin,2TBDMS,isomer #24COC1=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)=C1O5952.5Semi standard non polar33892256
Petunin,2TBDMS,isomer #25COC1=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)=C1O5945.6Semi standard non polar33892256
Petunin,2TBDMS,isomer #26COC1=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)=C1O5958.1Semi standard non polar33892256
Petunin,2TBDMS,isomer #27COC1=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)=C1O5969.4Semi standard non polar33892256
Petunin,2TBDMS,isomer #28COC1=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)=C1O6025.1Semi standard non polar33892256
Petunin,2TBDMS,isomer #29COC1=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)=C1O5949.3Semi standard non polar33892256
Petunin,2TBDMS,isomer #3COC1=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)C5972.3Semi standard non polar33892256
Petunin,2TBDMS,isomer #30COC1=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)=C1O5976.5Semi standard non polar33892256
Petunin,2TBDMS,isomer #31COC1=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)=C1O5952.3Semi standard non polar33892256
Petunin,2TBDMS,isomer #32COC1=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)=C1O5980.7Semi standard non polar33892256
Petunin,2TBDMS,isomer #33COC1=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)=C1O5961.9Semi standard non polar33892256
Petunin,2TBDMS,isomer #34COC1=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)=C1O5985.2Semi standard non polar33892256
Petunin,2TBDMS,isomer #35COC1=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)=C1O5999.1Semi standard non polar33892256
Petunin,2TBDMS,isomer #36COC1=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)=C1O5925.3Semi standard non polar33892256
Petunin,2TBDMS,isomer #37COC1=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)=C1O5949.9Semi standard non polar33892256
Petunin,2TBDMS,isomer #38COC1=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)=C1O5923.2Semi standard non polar33892256
Petunin,2TBDMS,isomer #39COC1=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)=C1O5954.4Semi standard non polar33892256
Petunin,2TBDMS,isomer #4COC1=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)C5949.3Semi standard non polar33892256
Petunin,2TBDMS,isomer #40COC1=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)=C1O5996.0Semi standard non polar33892256
Petunin,2TBDMS,isomer #41COC1=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)=C1O6025.7Semi standard non polar33892256
Petunin,2TBDMS,isomer #42COC1=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)=C1O5953.7Semi standard non polar33892256
Petunin,2TBDMS,isomer #43COC1=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)=C1O5981.7Semi standard non polar33892256
Petunin,2TBDMS,isomer #44COC1=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)=C1O5956.0Semi standard non polar33892256
Petunin,2TBDMS,isomer #45COC1=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)=C1O5991.6Semi standard non polar33892256
Petunin,2TBDMS,isomer #46COC1=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)=C1O5989.5Semi standard non polar33892256
Petunin,2TBDMS,isomer #47COC1=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)=C1O5945.6Semi standard non polar33892256
Petunin,2TBDMS,isomer #48COC1=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)=C1O5957.9Semi standard non polar33892256
Petunin,2TBDMS,isomer #49COC1=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)=C1O5969.0Semi standard non polar33892256
Petunin,2TBDMS,isomer #5COC1=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)C5972.4Semi standard non polar33892256
Petunin,2TBDMS,isomer #50COC1=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)=C1O6024.9Semi standard non polar33892256
Petunin,2TBDMS,isomer #51COC1=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)=C1O5961.3Semi standard non polar33892256
Petunin,2TBDMS,isomer #52COC1=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)=C1O5983.2Semi standard non polar33892256
Petunin,2TBDMS,isomer #53COC1=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)=C1O5999.1Semi standard non polar33892256
Petunin,2TBDMS,isomer #54COC1=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)=C1O5996.0Semi standard non polar33892256
Petunin,2TBDMS,isomer #55COC1=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)=C1O6026.4Semi standard non polar33892256
Petunin,2TBDMS,isomer #6COC1=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)C5947.0Semi standard non polar33892256
Petunin,2TBDMS,isomer #7COC1=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)C5973.5Semi standard non polar33892256
Petunin,2TBDMS,isomer #8COC1=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)C5949.0Semi standard non polar33892256
Petunin,2TBDMS,isomer #9COC1=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)C5973.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Petunin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0adi-5200198000-ecce516eb217ce552a6f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Petunin GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Petunin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Petunin GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Petunin GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Petunin GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Petunin GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Petunin GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Petunin GC-MS (TMS_1_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Petunin GC-MS (TMS_1_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Petunin GC-MS (TMS_1_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Petunin GC-MS (TMS_1_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Petunin GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Petunin GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Petunin GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Petunin GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Petunin GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Petunin GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Petunin GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Petunin GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Petunin GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Petunin GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Petunin GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Petunin GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Petunin GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Petunin 10V, Positive-QTOFsplash10-0006-0100009000-770d0e18f72f06aab3902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Petunin 20V, Positive-QTOFsplash10-0079-1300009000-f318e8d5d417e7226fd82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Petunin 40V, Positive-QTOFsplash10-03dj-6900021000-97ecec0802115181d57d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Petunin 10V, Negative-QTOFsplash10-0006-1100009000-3fca1945c0dbb0699c782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Petunin 20V, Negative-QTOFsplash10-000f-5600009000-b1c9d0096427722260512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Petunin 40V, Negative-QTOFsplash10-0006-9100200000-f4e9c6c829e8f29225a52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Petunin 10V, Positive-QTOFsplash10-0089-0002904000-7860976e08a7aa470c992021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Petunin 20V, Positive-QTOFsplash10-01c0-1204936000-d33340eebf76b019c2362021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Petunin 40V, Positive-QTOFsplash10-03dj-7604911000-c8bbb5d10c39c2122f9d2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002756
KNApSAcK IDC00006728
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPetunin
METLIN IDNot Available
PubChem Compound75184857
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). 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-yliumdetails
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-yliumdetails
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-yliumdetails