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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:39:43 UTC

Update Date

2022-03-07 02:56:08 UTC

HMDB ID

HMDB0039267

Secondary Accession Numbers

HMDB39267

Metabolite Identification

Common Name

Chesnatin

Description

Chesnatin belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Chesnatin has been detected, but not quantified in, nuts. This could make chesnatin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Chesnatin.

Structure

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


  Mrv0541 05061310582D          

 45 48  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   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
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   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
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  3  1  0  0  0  0
 12  5  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  2  0  0  0  0
 15  4  2  0  0  0  0
 16  6  1  0  0  0  0
 17 11  2  0  0  0  0
 17 15  1  0  0  0  0
 18 12  2  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 10  1  0  0  0  0
 23 21  2  0  0  0  0
 24 13  2  0  0  0  0
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 25  9  1  0  0  0  0
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 27 22  1  0  0  0  0
 28  6  1  0  0  0  0
 29 11  1  0  0  0  0
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 31 13  1  0  0  0  0
 32 14  1  0  0  0  0
 33 17  1  0  0  0  0
 34 18  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  1  0  0  0  0
 38 22  1  0  0  0  0
 39 25  2  0  0  0  0
 40 25  1  0  0  0  0
 41 26  2  0  0  0  0
 42  7  1  0  0  0  0
 42 26  1  0  0  0  0
 43 15  1  0  0  0  0
 43 23  1  0  0  0  0
 44 16  1  0  0  0  0
 44 27  1  0  0  0  0
 45 24  1  0  0  0  0
 45 27  1  0  0  0  0
M  END

HMDB0039267
     RDKit          3D
Chesnatin
 71 74  0  0  0  0  0  0  0  0999 V2000
   -8.4436   -1.5366    1.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6831   -1.1010    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9077   -1.4559   -0.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5609   -0.2258    1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3352    0.1299    2.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2832    0.9562    2.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677    1.3056    4.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4396    1.4378    1.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3941    2.2670    2.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6485    1.0952    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7918    1.5914   -0.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9380    1.2921   -1.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876    0.1881   -2.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714   -0.6236   -1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -1.6456   -1.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444   -0.2944    0.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723   -1.0421    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325   -1.1134    0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852   -2.0096    1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365   -2.1371    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379   -3.0517    1.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -1.3430   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424   -1.4730   -0.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9517   -0.7281    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7104   -1.5677    1.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7274   -0.9224    1.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    0.1818    2.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3279    0.7928    3.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7358   -0.3383    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9812   -0.9614    0.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2280   -0.5166   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0635    0.0641   -1.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    0.0632   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816   -0.0085   -1.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162   -0.4441   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323    0.3812   -1.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -0.3347   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551   -0.0805   -3.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2352    0.7006   -4.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8759    1.8112   -3.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6452    2.5685   -4.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7263    2.1031   -2.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3701    3.2051   -1.9585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7139    0.2665    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2537   -0.7263   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9815   -0.2334    3.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7771    2.6210    1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3802   -3.6087    2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4232   -0.0189    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   -1.6969    2.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7829    0.9841    2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172   -0.2595    3.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6309    1.6119    2.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8472    0.7472    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8064   -1.8149    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1043   -1.6171   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7179    0.9772   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8447    1.1345   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6256   -0.8709   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587    1.0298   -2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677    0.3830   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306   -0.9651   -3.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9555    0.9943   -6.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1541    3.3933   -4.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2579    3.4169   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8847   -0.0070   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
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 31 32  1  0
 31 33  1  0
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 22 35  1  0
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 35 37  2  0
 13 38  2  0
 38 39  1  0
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 39 41  2  0
 41 42  1  0
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 10 45  2  0
 45  4  1  0
 43 12  2  0
 37 18  1  0
 33 24  1  0
  3 46  1  0
  5 47  1  0
  7 48  1  0
  9 49  1  0
 17 50  1  0
 17 51  1  0
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 32 62  1  0
 33 63  1  0
 34 64  1  0
 36 65  1  0
 37 66  1  0
 38 67  1  0
 40 68  1  0
 42 69  1  0
 44 70  1  0
 45 71  1  0
M  END


  Mrv0541 05061310582D          

 45 48  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  3  1  0  0  0  0
 12  5  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  2  0  0  0  0
 15  4  2  0  0  0  0
 16  6  1  0  0  0  0
 17 11  2  0  0  0  0
 17 15  1  0  0  0  0
 18 12  2  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 10  1  0  0  0  0
 23 21  2  0  0  0  0
 24 13  2  0  0  0  0
 24 14  1  0  0  0  0
 25  9  1  0  0  0  0
 26 10  1  0  0  0  0
 27 22  1  0  0  0  0
 28  6  1  0  0  0  0
 29 11  1  0  0  0  0
 30 12  1  0  0  0  0
 31 13  1  0  0  0  0
 32 14  1  0  0  0  0
 33 17  1  0  0  0  0
 34 18  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  1  0  0  0  0
 38 22  1  0  0  0  0
 39 25  2  0  0  0  0
 40 25  1  0  0  0  0
 41 26  2  0  0  0  0
 42  7  1  0  0  0  0
 42 26  1  0  0  0  0
 43 15  1  0  0  0  0
 43 23  1  0  0  0  0
 44 16  1  0  0  0  0
 44 27  1  0  0  0  0
 45 24  1  0  0  0  0
 45 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039267

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(=CC(O)=C3O)C(O)=O)C=C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H26O18/c28-6-16-19(35)20(36)22(38)27(44-16)45-24-13(31)1-8(2-14(24)32)7-42-26(41)10-5-12(30)18(34)21(37)23(10)43-15-4-9(25(39)40)3-11(29)17(15)33/h1-5,16,19-20,22,27-38H,6-7H2,(H,39,40)

> <INCHI_KEY>
XNGJTVXWNURNOS-UHFFFAOYSA-N

> <FORMULA>
C27H26O18

> <MOLECULAR_WEIGHT>
638.4845

> <EXACT_MASS>
638.111914028

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
58.92707969997569

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(6-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3,4-trihydroxyphenoxy)-4,5-dihydroxybenzoic acid

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.16247532166666598

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.690278093269904

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.920453152380061

> <JCHEM_PKA_STRONGEST_BASIC>
-4.835323602691685

> <JCHEM_POLAR_SURFACE_AREA>
313.82000000000005

> <JCHEM_REFRACTIVITY>
144.1845

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(6-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3,4-trihydroxyphenoxy)-4,5-dihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039267
     RDKit          3D
Chesnatin
 71 74  0  0  0  0  0  0  0  0999 V2000
   -8.4436   -1.5366    1.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6831   -1.1010    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9077   -1.4559   -0.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5609   -0.2258    1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3352    0.1299    2.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2832    0.9562    2.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677    1.3056    4.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4396    1.4378    1.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3941    2.2670    2.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6485    1.0952    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7918    1.5914   -0.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9380    1.2921   -1.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876    0.1881   -2.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714   -0.6236   -1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -1.6456   -1.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444   -0.2944    0.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723   -1.0421    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325   -1.1134    0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852   -2.0096    1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365   -2.1371    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379   -3.0517    1.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -1.3430   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424   -1.4730   -0.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9517   -0.7281    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7104   -1.5677    1.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7274   -0.9224    1.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    0.1818    2.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3279    0.7928    3.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7358   -0.3383    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9812   -0.9614    0.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2280   -0.5166   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0635    0.0641   -1.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    0.0632   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816   -0.0085   -1.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162   -0.4441   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323    0.3812   -1.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -0.3347   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551   -0.0805   -3.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2352    0.7006   -4.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3798    0.3971   -5.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8759    1.8112   -3.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6452    2.5685   -4.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7263    2.1031   -2.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3701    3.2051   -1.9585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7139    0.2665    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2537   -0.7263   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9815   -0.2334    3.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2926    1.9149    4.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771    2.6210    1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -2.0667    1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161   -0.5381    1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383   -2.6280    1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802   -3.6087    2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4232   -0.0189    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   -1.6969    2.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7829    0.9841    2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172   -0.2595    3.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6309    1.6119    2.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8472    0.7472    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8064   -1.8149    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1043   -1.6171   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7179    0.9772   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8447    1.1345   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6256   -0.8709   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587    1.0298   -2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677    0.3830   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306   -0.9651   -3.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9555    0.9943   -6.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1541    3.3933   -4.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2579    3.4169   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8847   -0.0070   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22 35  1  0
 35 36  1  0
 35 37  2  0
 13 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 10 45  2  0
 45  4  1  0
 43 12  2  0
 37 18  1  0
 33 24  1  0
  3 46  1  0
  5 47  1  0
  7 48  1  0
  9 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 21 53  1  0
 24 54  1  0
 26 55  1  0
 27 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 36 65  1  0
 37 66  1  0
 38 67  1  0
 40 68  1  0
 42 69  1  0
 44 70  1  0
 45 71  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  18.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  17.710   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  17.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335  18.480   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000  18.480   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -8.002  10.780   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000  15.400   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -8.002  13.860   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.335  15.400   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -6.668  17.710   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.335  20.020   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.667  13.860   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    8   13                                                       
CONECT    2    8   14                                                       
CONECT    3    9   11                                                       
CONECT    4    9   15                                                       
CONECT    5   10   12                                                       
CONECT    6   16   28                                                       
CONECT    7    8   42                                                       
CONECT    8    1    2    7                                                  
CONECT    9    3    4   25                                                  
CONECT   10    5   23   26                                                  
CONECT   11    3   17   29                                                  
CONECT   12    5   18   30                                                  
CONECT   13    1   24   31                                                  
CONECT   14    2   24   32                                                  
CONECT   15    4   17   43                                                  
CONECT   16    6   19   44                                                  
CONECT   17   11   15   33                                                  
CONECT   18   12   21   34                                                  
CONECT   19   16   20   35                                                  
CONECT   20   19   22   36                                                  
CONECT   21   18   23   37                                                  
CONECT   22   20   27   38                                                  
CONECT   23   10   21   43                                                  
CONECT   24   13   14   45                                                  
CONECT   25    9   39   40                                                  
CONECT   26   10   41   42                                                  
CONECT   27   22   44   45                                                  
CONECT   28    6                                                            
CONECT   29   11                                                            
CONECT   30   12                                                            
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   17                                                            
CONECT   34   18                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   25                                                            
CONECT   40   25                                                            
CONECT   41   26                                                            
CONECT   42    7   26                                                       
CONECT   43   15   23                                                       
CONECT   44   16   27                                                       
CONECT   45   24   27                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0039267
HETATM    1  O1  UNL     1      -8.444  -1.537   1.879  1.00  0.00           O  
HETATM    2  C1  UNL     1      -7.683  -1.101   0.984  1.00  0.00           C  
HETATM    3  O2  UNL     1      -7.908  -1.456  -0.335  1.00  0.00           O  
HETATM    4  C2  UNL     1      -6.561  -0.226   1.288  1.00  0.00           C  
HETATM    5  C3  UNL     1      -6.335   0.130   2.607  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.283   0.956   2.933  1.00  0.00           C  
HETATM    7  O3  UNL     1      -5.068   1.306   4.260  1.00  0.00           O  
HETATM    8  C5  UNL     1      -4.440   1.438   1.930  1.00  0.00           C  
HETATM    9  O4  UNL     1      -3.394   2.267   2.311  1.00  0.00           O  
HETATM   10  C6  UNL     1      -4.648   1.095   0.617  1.00  0.00           C  
HETATM   11  O5  UNL     1      -3.792   1.591  -0.352  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.938   1.292  -1.695  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.288   0.188  -2.202  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.471  -0.624  -1.316  1.00  0.00           C  
HETATM   15  O6  UNL     1      -1.849  -1.646  -1.704  1.00  0.00           O  
HETATM   16  O7  UNL     1      -2.344  -0.294   0.025  1.00  0.00           O  
HETATM   17  C10 UNL     1      -1.572  -1.042   0.912  1.00  0.00           C  
HETATM   18  C11 UNL     1      -0.132  -1.113   0.544  1.00  0.00           C  
HETATM   19  C12 UNL     1       0.685  -2.010   1.212  1.00  0.00           C  
HETATM   20  C13 UNL     1       2.037  -2.137   0.934  1.00  0.00           C  
HETATM   21  O8  UNL     1       2.838  -3.052   1.625  1.00  0.00           O  
HETATM   22  C14 UNL     1       2.596  -1.343  -0.046  1.00  0.00           C  
HETATM   23  O9  UNL     1       3.942  -1.473  -0.319  1.00  0.00           O  
HETATM   24  C15 UNL     1       4.952  -0.728   0.333  1.00  0.00           C  
HETATM   25  O10 UNL     1       5.710  -1.568   1.148  1.00  0.00           O  
HETATM   26  C16 UNL     1       6.727  -0.922   1.799  1.00  0.00           C  
HETATM   27  C17 UNL     1       6.239   0.182   2.736  1.00  0.00           C  
HETATM   28  O11 UNL     1       7.328   0.793   3.372  1.00  0.00           O  
HETATM   29  C18 UNL     1       7.736  -0.338   0.843  1.00  0.00           C  
HETATM   30  O12 UNL     1       8.981  -0.961   0.982  1.00  0.00           O  
HETATM   31  C19 UNL     1       7.228  -0.517  -0.564  1.00  0.00           C  
HETATM   32  O13 UNL     1       8.063   0.064  -1.487  1.00  0.00           O  
HETATM   33  C20 UNL     1       5.814   0.063  -0.609  1.00  0.00           C  
HETATM   34  O14 UNL     1       5.382  -0.009  -1.944  1.00  0.00           O  
HETATM   35  C21 UNL     1       1.816  -0.444  -0.728  1.00  0.00           C  
HETATM   36  O15 UNL     1       2.332   0.381  -1.726  1.00  0.00           O  
HETATM   37  C22 UNL     1       0.455  -0.335  -0.428  1.00  0.00           C  
HETATM   38  C23 UNL     1      -3.455  -0.080  -3.543  1.00  0.00           C  
HETATM   39  C24 UNL     1      -4.235   0.701  -4.381  1.00  0.00           C  
HETATM   40  O16 UNL     1      -4.380   0.397  -5.730  1.00  0.00           O  
HETATM   41  C25 UNL     1      -4.876   1.811  -3.821  1.00  0.00           C  
HETATM   42  O17 UNL     1      -5.645   2.569  -4.681  1.00  0.00           O  
HETATM   43  C26 UNL     1      -4.726   2.103  -2.484  1.00  0.00           C  
HETATM   44  O18 UNL     1      -5.370   3.205  -1.959  1.00  0.00           O  
HETATM   45  C27 UNL     1      -5.714   0.266   0.342  1.00  0.00           C  
HETATM   46  H1  UNL     1      -8.254  -0.726  -0.971  1.00  0.00           H  
HETATM   47  H2  UNL     1      -6.982  -0.233   3.415  1.00  0.00           H  
HETATM   48  H3  UNL     1      -4.293   1.915   4.503  1.00  0.00           H  
HETATM   49  H4  UNL     1      -2.777   2.621   1.591  1.00  0.00           H  
HETATM   50  H5  UNL     1      -1.981  -2.067   1.090  1.00  0.00           H  
HETATM   51  H6  UNL     1      -1.616  -0.538   1.913  1.00  0.00           H  
HETATM   52  H7  UNL     1       0.238  -2.628   1.978  1.00  0.00           H  
HETATM   53  H8  UNL     1       2.380  -3.609   2.332  1.00  0.00           H  
HETATM   54  H9  UNL     1       4.423  -0.019   1.000  1.00  0.00           H  
HETATM   55  H10 UNL     1       7.266  -1.697   2.412  1.00  0.00           H  
HETATM   56  H11 UNL     1       5.783   0.984   2.111  1.00  0.00           H  
HETATM   57  H12 UNL     1       5.517  -0.259   3.436  1.00  0.00           H  
HETATM   58  H13 UNL     1       7.631   1.612   2.882  1.00  0.00           H  
HETATM   59  H14 UNL     1       7.847   0.747   1.042  1.00  0.00           H  
HETATM   60  H15 UNL     1       8.806  -1.815   1.472  1.00  0.00           H  
HETATM   61  H16 UNL     1       7.104  -1.617  -0.721  1.00  0.00           H  
HETATM   62  H17 UNL     1       7.718   0.977  -1.725  1.00  0.00           H  
HETATM   63  H18 UNL     1       5.845   1.135  -0.350  1.00  0.00           H  
HETATM   64  H19 UNL     1       5.626  -0.871  -2.367  1.00  0.00           H  
HETATM   65  H20 UNL     1       1.759   1.030  -2.215  1.00  0.00           H  
HETATM   66  H21 UNL     1      -0.168   0.383  -0.969  1.00  0.00           H  
HETATM   67  H22 UNL     1      -2.931  -0.965  -3.937  1.00  0.00           H  
HETATM   68  H23 UNL     1      -4.955   0.994  -6.292  1.00  0.00           H  
HETATM   69  H24 UNL     1      -6.154   3.393  -4.388  1.00  0.00           H  
HETATM   70  H25 UNL     1      -5.258   3.417  -0.975  1.00  0.00           H  
HETATM   71  H26 UNL     1      -5.885  -0.007  -0.686  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   46
CONECT    4    5    5   45
CONECT    5    6   47
CONECT    6    7    8    8
CONECT    7   48
CONECT    8    9   10
CONECT    9   49
CONECT   10   11   45   45
CONECT   11   12
CONECT   12   13   43   43
CONECT   13   14   38   38
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   50   51
CONECT   18   19   19   37
CONECT   19   20   52
CONECT   20   21   22   22
CONECT   21   53
CONECT   22   23   35
CONECT   23   24
CONECT   24   25   33   54
CONECT   25   26
CONECT   26   27   29   55
CONECT   27   28   56   57
CONECT   28   58
CONECT   29   30   31   59
CONECT   30   60
CONECT   31   32   33   61
CONECT   32   62
CONECT   33   34   63
CONECT   34   64
CONECT   35   36   37   37
CONECT   36   65
CONECT   37   66
CONECT   38   39   67
CONECT   39   40   41   41
CONECT   40   68
CONECT   41   42   43
CONECT   42   69
CONECT   43   44
CONECT   44   70
CONECT   45   71
END

HMDB0039267
     RDKit          3D
Chesnatin
 71 74  0  0  0  0  0  0  0  0999 V2000
   -8.4436   -1.5366    1.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6831   -1.1010    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9077   -1.4559   -0.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5609   -0.2258    1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3352    0.1299    2.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2832    0.9562    2.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677    1.3056    4.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4396    1.4378    1.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3941    2.2670    2.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6485    1.0952    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7918    1.5914   -0.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9380    1.2921   -1.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876    0.1881   -2.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714   -0.6236   -1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -1.6456   -1.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444   -0.2944    0.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723   -1.0421    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325   -1.1134    0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852   -2.0096    1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365   -2.1371    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379   -3.0517    1.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -1.3430   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424   -1.4730   -0.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9517   -0.7281    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7104   -1.5677    1.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7274   -0.9224    1.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    0.1818    2.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3279    0.7928    3.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7358   -0.3383    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9812   -0.9614    0.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2280   -0.5166   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0635    0.0641   -1.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    0.0632   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816   -0.0085   -1.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162   -0.4441   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323    0.3812   -1.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -0.3347   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551   -0.0805   -3.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2352    0.7006   -4.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3798    0.3971   -5.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8759    1.8112   -3.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6452    2.5685   -4.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7263    2.1031   -2.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3701    3.2051   -1.9585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7139    0.2665    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2537   -0.7263   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9815   -0.2334    3.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2926    1.9149    4.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771    2.6210    1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -2.0667    1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161   -0.5381    1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383   -2.6280    1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802   -3.6087    2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4232   -0.0189    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   -1.6969    2.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7829    0.9841    2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172   -0.2595    3.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6309    1.6119    2.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8472    0.7472    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8064   -1.8149    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1043   -1.6171   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7179    0.9772   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8447    1.1345   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6256   -0.8709   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587    1.0298   -2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677    0.3830   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306   -0.9651   -3.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9555    0.9943   -6.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1541    3.3933   -4.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2579    3.4169   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8847   -0.0070   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22 35  1  0
 35 36  1  0
 35 37  2  0
 13 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 10 45  2  0
 45  4  1  0
 43 12  2  0
 37 18  1  0
 33 24  1  0
  3 46  1  0
  5 47  1  0
  7 48  1  0
  9 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 21 53  1  0
 24 54  1  0
 26 55  1  0
 27 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 36 65  1  0
 37 66  1  0
 38 67  1  0
 40 68  1  0
 42 69  1  0
 44 70  1  0
 45 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(6-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3,4-trihydroxyphenoxy)-4,5-dihydroxybenzoate	HMDB

Chemical Formula

C₂₇H₂₆O₁₈

Average Molecular Weight

638.4845

Monoisotopic Molecular Weight

638.111914028

IUPAC Name

3-(6-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3,4-trihydroxyphenoxy)-4,5-dihydroxybenzoic acid

Traditional Name

3-(6-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3,4-trihydroxyphenoxy)-4,5-dihydroxybenzoic acid

CAS Registry Number

68735-76-2

SMILES

OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(=CC(O)=C3O)C(O)=O)C=C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H26O18/c28-6-16-19(35)20(36)22(38)27(44-16)45-24-13(31)1-8(2-14(24)32)7-42-26(41)10-5-12(30)18(34)21(37)23(10)43-15-4-9(25(39)40)3-11(29)17(15)33/h1-5,16,19-20,22,27-38H,6-7H2,(H,39,40)

InChI Key

XNGJTVXWNURNOS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Pentacarboxylic acid or derivatives
Gallic acid or derivatives
Diaryl ether
Dihydroxybenzoic acid
Hydroxybenzoic acid
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Benzoyl
Catechol
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Hemiacetal
Carboxylic acid ester
Lactone
Polyol
Ether
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039267)
Cytoplasm (HMDB: HMDB0039267)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039267)

Source

Exogenous

Exogenous (HMDB: HMDB0039267)

Food

Food (HMDB: HMDB0039267)

Nut

Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0039267)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039267)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2698 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.61 g/L	ALOGPS
logP	1.18	ALOGPS
logP	0.16	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.92	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	313.82 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	144.18 m³·mol⁻¹	ChemAxon
Polarizability	58.93 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	246.603	31661259
DarkChem	[M-H]-	235.847	31661259
DeepCCS	[M+H]+	243.514	30932474
DeepCCS	[M-H]-	241.386	30932474
DeepCCS	[M-2H]-	274.628	30932474
DeepCCS	[M+Na]+	249.255	30932474
AllCCS	[M+H]+	230.6	32859911
AllCCS	[M+H-H2O]+	229.7	32859911
AllCCS	[M+NH4]+	231.4	32859911
AllCCS	[M+Na]+	231.6	32859911
AllCCS	[M-H]-	226.4	32859911
AllCCS	[M+Na-2H]-	228.3	32859911
AllCCS	[M+HCOO]-	230.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	3.95 minutes	32390414
Predicted by Siyang on May 30, 2022	12.2782 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.36 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	383.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	639.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	180.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	67.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	145.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	74.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	352.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	332.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1121.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	596.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	105.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1015.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	196.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	235.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	663.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	702.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	796.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chesnatin	OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(=CC(O)=C3O)C(O)=O)C=C2O)C(O)C(O)C1O	7434.1	Standard polar	33892256
Chesnatin	OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(=CC(O)=C3O)C(O)=O)C=C2O)C(O)C(O)C1O	5175.7	Standard non polar	33892256
Chesnatin	OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(=CC(O)=C3O)C(O)=O)C=C2O)C(O)C(O)C1O	5787.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Chesnatin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O)C(O)C1O	5901.1	Semi standard non polar	33892256
Chesnatin,1TMS,isomer #10	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C1O	5903.6	Semi standard non polar	33892256
Chesnatin,1TMS,isomer #11	C[Si](C)(C)OC1C(CO)OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O)C1O	5908.2	Semi standard non polar	33892256
Chesnatin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(O)=C2OC2=CC(C(=O)O)=CC(O)=C2O)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O	5903.6	Semi standard non polar	33892256
Chesnatin,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)=C1O	5923.5	Semi standard non polar	33892256
Chesnatin,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)C(OC2=CC(C(=O)O)=CC(O)=C2O)=C1O	5797.7	Semi standard non polar	33892256
Chesnatin,1TMS,isomer #5	C[Si](C)(C)OC1=C(O)C(O)=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1OC1=CC(C(=O)O)=CC(O)=C1O	5808.3	Semi standard non polar	33892256
Chesnatin,1TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1O	5929.8	Semi standard non polar	33892256
Chesnatin,1TMS,isomer #7	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O)C(O)=C(O)C=C1C(=O)OCC1=CC(O)=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C1	5807.6	Semi standard non polar	33892256
Chesnatin,1TMS,isomer #8	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1	5818.6	Semi standard non polar	33892256
Chesnatin,1TMS,isomer #9	C[Si](C)(C)OC1C(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)OC(CO)C(O)C1O	5911.9	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O[Si](C)(C)C)C(O)C(O)C1O	5698.1	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O)C(O)C1O[Si](C)(C)C	5696.6	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)=C1O	5673.3	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #12	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2OC2=CC(C(=O)O)=CC(O)=C2O)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O	5612.4	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #13	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2OC2=CC(C(=O)O)=CC(O)=C2O)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O	5626.8	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #14	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)=C2)=C1	5625.0	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)=C2)=C1O	5700.9	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #16	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(O)=C2OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O	5630.1	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #17	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(O)=C2OC2=CC(C(=O)O)=CC(O)=C2O)=CC(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O	5689.8	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #18	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(O)=C2OC2=CC(C(=O)O)=CC(O)=C2O)=CC(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5688.6	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #19	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(O)=C2OC2=CC(C(=O)O)=CC(O)=C2O)=CC(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5671.1	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O)C(O)C1O	5664.0	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #20	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(O)=C2OC2=CC(C(=O)O)=CC(O)=C2O)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5692.5	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)=C1O	5640.5	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)=C1O	5609.1	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)=C1O	5653.1	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #24	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C(O[Si](C)(C)C)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1	5583.7	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C(O[Si](C)(C)C)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1O	5646.4	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #26	C[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C)C(O)=C1O	5577.8	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O)C(O[Si](C)(C)C)=C1O	5630.0	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #28	C[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)=C1O[Si](C)(C)C	5612.0	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #29	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)=C2)C(OC2=CC(C(=O)O)=CC(O)=C2O)=C1O	5573.5	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O)C(O)C1O	5603.7	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #30	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)=C2)C(OC2=CC(C(=O)O)=CC(O)=C2O)=C1O	5541.1	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #31	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)=C2)C(OC2=CC(C(=O)O)=CC(O)=C2O)=C1O	5591.6	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #32	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O[Si](C)(C)C)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1	5519.5	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #33	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O[Si](C)(C)C)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1O	5577.0	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #34	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O)C(O[Si](C)(C)C)=C(O)C=C1C(=O)OCC1=CC(O)=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C1	5516.3	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #35	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)C(OC2=CC(C(=O)O)=CC(O)=C2O)=C1O[Si](C)(C)C	5567.6	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #36	C[Si](C)(C)OC1=C(O)C(O)=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)=C2)=C1OC1=CC(C(=O)O)=CC(O)=C1O	5613.2	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #37	C[Si](C)(C)OC1=C(O)C(O)=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)=C2)=C1OC1=CC(C(=O)O)=CC(O)=C1O	5590.8	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #38	C[Si](C)(C)OC1=C(O)C(O)=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)=C2)=C1OC1=CC(C(=O)O)=CC(O)=C1O	5619.2	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #39	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O[Si](C)(C)C)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1	5559.2	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O)C(O)C1O	5629.2	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #40	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O[Si](C)(C)C)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1O	5620.3	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #41	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O[Si](C)(C)C)C(O)=C(O)C=C1C(=O)OCC1=CC(O)=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C1	5562.2	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #42	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C(O)C(O[Si](C)(C)C)=C1	5602.7	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #43	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)=C2)=C1O	5679.0	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #44	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)=C2)=C1O	5651.1	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #45	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)=C2)=C1O	5688.6	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #46	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1O[Si](C)(C)C	5656.7	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #47	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1	5547.5	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #48	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O)C(O)=C(O)C=C1C(=O)OCC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)=C1	5609.5	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #49	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O)C(O)=C(O)C=C1C(=O)OCC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)=C1	5582.2	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O[Si](C)(C)C)=CC(O)=C3O)C=C2O)C(O)C(O)C1O	5629.5	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #50	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O)C(O)=C(O)C=C1C(=O)OCC1=CC(O)=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)=C1	5620.1	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #51	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)=C2)=C1	5607.3	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #52	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)=C2)=C1	5587.1	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #53	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)=C2)=C1	5617.3	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #54	C[Si](C)(C)OC1C(CO)OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O[Si](C)(C)C)C1O	5674.5	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #55	C[Si](C)(C)OC1C(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)OC(CO)C(O)C1O[Si](C)(C)C	5707.5	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #56	C[Si](C)(C)OC1C(CO)OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O)C1O[Si](C)(C)C	5679.2	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O[Si](C)(C)C)=C3O)C=C2O)C(O)C(O)C1O	5690.9	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O[Si](C)(C)C)C=C2O)C(O)C(O)C1O	5623.9	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O[Si](C)(C)C)C(O)C1O	5706.1	Semi standard non polar	33892256
Chesnatin,2TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O)C(O[Si](C)(C)C)C1O	5674.9	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O[Si](C)(C)C)C(O)C(O)C1O	5525.7	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5515.1	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #100	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C(O[Si](C)(C)C)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)=C2)=C1	5312.0	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #101	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C(O[Si](C)(C)C)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)=C2)=C1O	5359.3	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #102	C[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C)C(O)=C1O	5320.5	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #103	C[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O)C(O[Si](C)(C)C)=C1O	5361.8	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #104	C[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)=C1O[Si](C)(C)C	5362.3	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #105	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C(O[Si](C)(C)C)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)=C2)=C1	5350.3	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #106	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C(O[Si](C)(C)C)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)=C2)=C1O	5404.5	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #107	C[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C)C(O)=C1O	5363.8	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #108	C[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O)C(O[Si](C)(C)C)=C1O	5411.2	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #109	C[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)=C1O[Si](C)(C)C	5421.9	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O)C(O)C1O	5420.2	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #110	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O)C(O)=C(O[Si](C)(C)C)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C(O)C(O[Si](C)(C)C)=C1	5335.2	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #111	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2=C(O)C(O)=C(O[Si](C)(C)C)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1	5299.0	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #112	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1	5345.2	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #113	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1	5346.3	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #114	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1O	5391.9	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #115	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1O	5384.5	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #116	C[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C(OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(O)=C1O	5410.5	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #117	C[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O	5350.7	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #118	C[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C	5335.6	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #119	C[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	5407.5	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O)C(O)C1O	5425.2	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #120	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)=C2)C(OC2=CC(C(=O)O)=CC(O)=C2O)=C1O	5366.1	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #121	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)=C2)C(OC2=CC(C(=O)O)=CC(O)=C2O)=C1O	5380.7	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #122	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O[Si](C)(C)C)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)=C2)=C1	5309.5	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #123	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O[Si](C)(C)C)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)=C2)=C1O	5364.8	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #124	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O)C(O[Si](C)(C)C)=C(O)C=C1C(=O)OCC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)=C1	5319.6	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #125	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)=C2)C(OC2=CC(C(=O)O)=CC(O)=C2O)=C1O[Si](C)(C)C	5364.4	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #126	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)=C2)C(OC2=CC(C(=O)O)=CC(O)=C2O)=C1O	5402.1	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #127	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O[Si](C)(C)C)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)=C2)=C1	5273.6	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #128	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O[Si](C)(C)C)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)=C2)=C1O	5319.9	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #129	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O)C(O[Si](C)(C)C)=C(O)C=C1C(=O)OCC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)=C1	5275.9	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O)=C3OC3=CC(C(=O)O[Si](C)(C)C)=CC(O)=C3O)C=C2O)C(O)C(O)C1O	5363.8	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #130	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)=C2)C(OC2=CC(C(=O)O)=CC(O)=C2O)=C1O[Si](C)(C)C	5327.6	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #131	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O[Si](C)(C)C)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)=C2)=C1	5326.2	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #132	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O[Si](C)(C)C)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)=C2)=C1O	5377.3	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #133	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O)C(O[Si](C)(C)C)=C(O)C=C1C(=O)OCC1=CC(O)=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)=C1	5333.0	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #134	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)=C2)C(OC2=CC(C(=O)O)=CC(O)=C2O)=C1O[Si](C)(C)C	5378.3	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #135	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O)C(O[Si](C)(C)C)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C(O)C(O[Si](C)(C)C)=C1	5296.5	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #136	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2=C(O)C(O[Si](C)(C)C)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1	5263.2	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #137	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1	5318.4	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #138	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1O	5343.2	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #139	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O[Si](C)(C)C)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1O[Si](C)(C)C	5372.3	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O[Si](C)(C)C)=C3O)C=C2O)C(O)C(O)C1O	5404.2	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #140	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C=C1C(=O)OCC1=CC(O)=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C1	5305.0	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #141	C[Si](C)(C)OC1=C(O)C(O)=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)=C2)=C1OC1=CC(C(=O)O)=CC(O)=C1O	5415.8	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #142	C[Si](C)(C)OC1=C(O)C(O)=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)=C2)=C1OC1=CC(C(=O)O)=CC(O)=C1O	5425.0	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #143	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O[Si](C)(C)C)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)=C2)=C1	5350.4	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #144	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O[Si](C)(C)C)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)=C2)=C1O	5387.2	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #145	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O[Si](C)(C)C)C(O)=C(O)C=C1C(=O)OCC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)=C1	5364.9	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #146	C[Si](C)(C)OC1=C(O)C(O)=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)=C2)=C1OC1=CC(C(=O)O)=CC(O)=C1O	5433.8	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #147	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O[Si](C)(C)C)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)=C2)=C1	5316.4	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #148	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O[Si](C)(C)C)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)=C2)=C1O	5347.6	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #149	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O[Si](C)(C)C)C(O)=C(O)C=C1C(=O)OCC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)=C1	5326.1	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O[Si](C)(C)C)C=C2O)C(O)C(O)C1O	5367.2	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #150	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O[Si](C)(C)C)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)=C2)=C1	5361.5	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #151	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O[Si](C)(C)C)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)=C2)=C1O	5398.1	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #152	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O[Si](C)(C)C)C(O)=C(O)C=C1C(=O)OCC1=CC(O)=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)=C1	5377.6	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #153	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O[Si](C)(C)C)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C(O)C(O[Si](C)(C)C)=C1	5320.5	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #154	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2=C(O[Si](C)(C)C)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1	5307.1	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #155	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O[Si](C)(C)C)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1O[Si](C)(C)C	5425.2	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #156	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)=C2)=C(O)C(O[Si](C)(C)C)=C1	5372.4	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #157	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)=C2)=C(O)C(O[Si](C)(C)C)=C1	5333.4	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #158	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)=C2)=C(O)C(O[Si](C)(C)C)=C1	5384.1	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #159	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	5399.7	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O[Si](C)(C)C)C(O)C1O	5465.5	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #160	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)=C2)=C1O	5449.2	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #161	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)=C2)=C1O	5457.7	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #162	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)=C2)=C1O[Si](C)(C)C	5478.9	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #163	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)=C2)=C1O	5472.8	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #164	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)=C2)=C1O[Si](C)(C)C	5448.0	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #165	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)=C2)=C1O[Si](C)(C)C	5487.3	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #166	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)=C2)=C1	5346.7	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #167	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)=C2)=C1	5310.1	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #168	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)=C2)=C1	5359.5	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #169	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O)C(O)=C(O)C=C1C(=O)OCC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)=C1	5420.9	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O)C(O[Si](C)(C)C)C1O	5403.9	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #170	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O)C(O)=C(O)C=C1C(=O)OCC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)=C1	5428.8	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #171	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O)C(O)=C(O)C=C1C(=O)OCC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1	5440.4	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #172	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)=C2)=C1	5406.8	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #173	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)=C2)=C1	5413.9	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #174	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)=C2)=C1	5423.4	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #175	C[Si](C)(C)OC1C(CO)OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5526.1	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O)C(O)C1O[Si](C)(C)C	5448.2	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O)C(O)C1O	5388.3	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O[Si](C)(C)C)C(O)C(O)C1O	5444.5	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3OC3=CC(C(=O)O[Si](C)(C)C)=CC(O)=C3O)C=C2O)C(O)C(O)C1O	5337.5	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3OC3=CC(C(=O)O)=CC(O[Si](C)(C)C)=C3O)C=C2O)C(O)C(O)C1O	5381.6	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #22	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O[Si](C)(C)C)C=C2O)C(O)C(O)C1O	5334.6	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #23	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O[Si](C)(C)C)C(O)C1O	5445.4	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O)C(O[Si](C)(C)C)C1O	5371.6	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #25	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O)C(O)C1O[Si](C)(C)C	5425.9	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #26	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3OC3=CC(C(=O)O[Si](C)(C)C)=CC(O)=C3O)C=C2O)C(O)C(O)C1O	5379.0	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #27	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3OC3=CC(C(=O)O)=CC(O[Si](C)(C)C)=C3O)C=C2O)C(O)C(O)C1O	5409.0	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #28	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3OC3=CC(C(=O)O)=CC(O)=C3O[Si](C)(C)C)C=C2O)C(O)C(O)C1O	5383.8	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #29	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O[Si](C)(C)C)C(O)C1O	5479.3	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O[Si](C)(C)C)C(O)C(O)C1O	5422.6	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #30	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O)C(O[Si](C)(C)C)C1O	5423.1	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #31	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O)C(O)C1O[Si](C)(C)C	5466.7	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #32	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3O)C=C2O)C(O)C(O)C1O	5394.1	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #33	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O[Si](C)(C)C)=CC(O)=C3O[Si](C)(C)C)C=C2O)C(O)C(O)C1O	5371.7	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #34	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O[Si](C)(C)C)=CC(O)=C3O)C=C2O)C(O[Si](C)(C)C)C(O)C1O	5459.8	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #35	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O[Si](C)(C)C)=CC(O)=C3O)C=C2O)C(O)C(O[Si](C)(C)C)C1O	5405.0	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #36	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O[Si](C)(C)C)=CC(O)=C3O)C=C2O)C(O)C(O)C1O[Si](C)(C)C	5444.0	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #37	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O[Si](C)(C)C)=C3O[Si](C)(C)C)C=C2O)C(O)C(O)C1O	5484.3	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #38	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O[Si](C)(C)C)=C3O)C=C2O)C(O[Si](C)(C)C)C(O)C1O	5511.1	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #39	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O[Si](C)(C)C)=C3O)C=C2O)C(O)C(O[Si](C)(C)C)C1O	5445.6	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O[Si](C)(C)C)C(O)C(O)C1O	5441.4	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #40	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O[Si](C)(C)C)=C3O)C=C2O)C(O)C(O)C1O[Si](C)(C)C	5494.1	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #41	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)C(O)C1O	5477.2	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #42	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O[Si](C)(C)C)C=C2O)C(O)C(O[Si](C)(C)C)C1O	5417.6	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #43	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O[Si](C)(C)C)C=C2O)C(O)C(O)C1O[Si](C)(C)C	5460.4	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #44	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5543.7	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #45	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5568.7	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #46	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5525.3	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #47	C[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O[Si](C)(C)C)=C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)=C1O	5471.7	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #48	C[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)=C1O	5423.1	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #49	C[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)=C1O	5378.4	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O[Si](C)(C)C)=CC(O)=C3O)C=C2O[Si](C)(C)C)C(O)C(O)C1O	5435.7	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #50	C[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)=C1O	5427.8	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #51	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C(O[Si](C)(C)C)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)=C2)=C1	5366.5	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #52	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C(O[Si](C)(C)C)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)=C2)=C1O	5413.6	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #53	C[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C)C(O)=C1O	5367.1	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #54	C[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O)C(O[Si](C)(C)C)=C1O	5429.7	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #55	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C2OC2=CC(C(=O)O)=CC(O)=C2O)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O	5435.1	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #56	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2OC2=CC(C(=O)O)=CC(O)=C2O)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O	5394.9	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #57	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O[Si](C)(C)C)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)=C2)=C1	5341.3	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #58	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O[Si](C)(C)C)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)=C2)=C1O	5387.0	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #59	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O	5332.2	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O[Si](C)(C)C)=C3O)C=C2O[Si](C)(C)C)C(O)C(O)C1O	5492.4	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #60	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2OC2=CC(C(=O)O)=CC(O)=C2O)=CC(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O	5446.4	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #61	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2OC2=CC(C(=O)O)=CC(O)=C2O)=CC(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5397.5	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #62	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2OC2=CC(C(=O)O)=CC(O)=C2O)=CC(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5346.5	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #63	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2OC2=CC(C(=O)O)=CC(O)=C2O)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5411.8	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #64	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O[Si](C)(C)C)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)=C2)=C1	5376.0	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #65	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O[Si](C)(C)C)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)=C2)=C1O	5415.0	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #66	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O	5388.5	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #67	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2OC2=CC(C(=O)O)=CC(O)=C2O)=CC(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O	5456.7	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #68	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2OC2=CC(C(=O)O)=CC(O)=C2O)=CC(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5425.2	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #69	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2OC2=CC(C(=O)O)=CC(O)=C2O)=CC(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5396.2	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)C(O)C1O	5449.4	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #70	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2OC2=CC(C(=O)O)=CC(O)=C2O)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5425.9	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #71	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)=C2)=C(O)C(O[Si](C)(C)C)=C1	5406.0	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #72	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)=C2)=C1	5376.4	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #73	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O[Si](C)(C)C)=C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)=C2)=C1	5456.0	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #74	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)=C2)=C1	5419.4	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #75	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)=C2)=C1	5388.9	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #76	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1	5420.5	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #77	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O[Si](C)(C)C)=C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)=C2)=C1O	5517.5	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #78	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)=C2)=C1O	5475.7	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #79	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)=C2)=C1O	5438.4	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5518.4	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #80	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1O	5479.4	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #81	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(O)=C2OC2=CC(C(=O)O)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O	5500.7	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #82	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(O)=C2OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O	5467.1	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #83	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(O)=C2OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C)=CC(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5436.0	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #84	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(O)=C2OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C)=CC(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5405.3	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #85	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(O)=C2OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5439.7	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #86	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(O)=C2OC2=CC(C(=O)O)=CC(O)=C2O)=CC(O[Si](C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5511.0	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #87	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(O)=C2OC2=CC(C(=O)O)=CC(O)=C2O)=CC(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5486.6	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #88	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(O)=C2OC2=CC(C(=O)O)=CC(O)=C2O)=CC(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5513.8	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #89	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(O)=C2OC2=CC(C(=O)O)=CC(O)=C2O)=CC(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5480.7	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5478.7	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #90	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(O)=C2OC2=CC(C(=O)O)=CC(O)=C2O)=CC(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5479.3	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #91	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(O)=C2OC2=CC(C(=O)O)=CC(O)=C2O)=CC(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5495.9	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #92	C[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)=C1O	5399.4	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #93	C[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)=C1O	5406.1	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #94	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C(O[Si](C)(C)C)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)=C2)=C1	5341.8	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #95	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C(O[Si](C)(C)C)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)=C2)=C1O	5397.7	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #96	C[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C)C(O)=C1O	5357.3	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #97	C[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O)C(O[Si](C)(C)C)=C1O	5402.4	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #98	C[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)=C1O[Si](C)(C)C	5404.8	Semi standard non polar	33892256
Chesnatin,3TMS,isomer #99	C[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)=C1O	5420.8	Semi standard non polar	33892256
Chesnatin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O)C(O)C1O	6071.3	Semi standard non polar	33892256
Chesnatin,1TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C1O	6103.0	Semi standard non polar	33892256
Chesnatin,1TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O)C1O	6118.3	Semi standard non polar	33892256
Chesnatin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(O)=C2OC2=CC(C(=O)O)=CC(O)=C2O)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O	6070.5	Semi standard non polar	33892256
Chesnatin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)=C1O	6095.3	Semi standard non polar	33892256
Chesnatin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)C(OC2=CC(C(=O)O)=CC(O)=C2O)=C1O	6059.0	Semi standard non polar	33892256
Chesnatin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1OC1=CC(C(=O)O)=CC(O)=C1O	6051.4	Semi standard non polar	33892256
Chesnatin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1O	6100.8	Semi standard non polar	33892256
Chesnatin,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O)C(O)=C(O)C=C1C(=O)OCC1=CC(O)=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C1	6057.3	Semi standard non polar	33892256
Chesnatin,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1	6052.3	Semi standard non polar	33892256
Chesnatin,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)OC(CO)C(O)C1O	6122.0	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	6019.9	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	6028.3	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)=C1O	6024.0	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2OC2=CC(C(=O)O)=CC(O)=C2O)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O	5987.2	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2OC2=CC(C(=O)O)=CC(O)=C2O)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O	6012.9	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)=C2)=C1	6008.7	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)=C2)=C1O	6035.6	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(O)=C2OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O	6003.9	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(O)=C2OC2=CC(C(=O)O)=CC(O)=C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O	6055.9	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(O)=C2OC2=CC(C(=O)O)=CC(O)=C2O)=CC(O)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	6016.3	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(O)=C2OC2=CC(C(=O)O)=CC(O)=C2O)=CC(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5992.9	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O)C(O)C1O	6008.0	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(O)=C2OC2=CC(C(=O)O)=CC(O)=C2O)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	6022.8	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)=C1O	5999.2	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)=C1O	5977.3	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)=C1O	5999.1	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1	6014.5	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1O	6032.2	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O[Si](C)(C)C(C)(C)C)C(O)=C1O	6004.2	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O)C(O[Si](C)(C)C(C)(C)C)=C1O	6033.7	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C(OC2=CC(C(=O)O)=CC(O)=C2O)C(O)=C1O[Si](C)(C)C(C)(C)C	5994.8	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)=C2)C(OC2=CC(C(=O)O)=CC(O)=C2O)=C1O	5968.3	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O)C(O)C1O	5971.0	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)=C2)C(OC2=CC(C(=O)O)=CC(O)=C2O)=C1O	5945.1	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)=C2)C(OC2=CC(C(=O)O)=CC(O)=C2O)=C1O	5971.2	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1	5976.5	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1O	6000.5	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C=C1C(=O)OCC1=CC(O)=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C1	5969.4	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)C(OC2=CC(C(=O)O)=CC(O)=C2O)=C1O[Si](C)(C)C(C)(C)C	5989.0	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)=C2)=C1OC1=CC(C(=O)O)=CC(O)=C1O	5987.9	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)=C2)=C1OC1=CC(C(=O)O)=CC(O)=C1O	5964.4	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)=C2)=C1OC1=CC(C(=O)O)=CC(O)=C1O	5994.3	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1	5987.3	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O)C(O)C1O	6002.8	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1O	6011.4	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C=C1C(=O)OCC1=CC(O)=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C1	5990.6	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	6006.0	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)=C2)=C1O	6017.6	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)=C2)=C1O	5990.6	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)=C2)=C1O	6023.7	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1O[Si](C)(C)C(C)(C)C	6036.9	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1	5980.1	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O)C(O)=C(O)C=C1C(=O)OCC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)=C1	5989.5	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O)C(O)=C(O)C=C1C(=O)OCC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1	5962.8	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C3O)C=C2O)C(O)C(O)C1O	5999.2	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #50	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O)C(O)=C(O)C=C1C(=O)OCC1=CC(O)=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	5994.2	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #51	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)=C2)=C1	5990.3	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)=C2)=C1	5971.5	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #53	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C(O)C=C2C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)=C2)=C1	5996.2	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #54	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O[Si](C)(C)C(C)(C)C)C1O	6029.4	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #55	CC(C)(C)[Si](C)(C)OC1C(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	6055.0	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #56	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O)C1O[Si](C)(C)C(C)(C)C	6013.3	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C3O)C=C2O)C(O)C(O)C1O	6022.6	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O[Si](C)(C)C(C)(C)C)C=C2O)C(O)C(O)C1O	5994.3	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	6046.0	Semi standard non polar	33892256
Chesnatin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(C(=O)O)=CC(O)=C3O)C=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	6010.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Chesnatin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-3912013000-9ce277ffebf8ecdaa233	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chesnatin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chesnatin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chesnatin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chesnatin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chesnatin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chesnatin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chesnatin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chesnatin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chesnatin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chesnatin GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chesnatin GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chesnatin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chesnatin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chesnatin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chesnatin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chesnatin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chesnatin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chesnatin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chesnatin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chesnatin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chesnatin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chesnatin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chesnatin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chesnatin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chesnatin 10V, Positive-QTOF	splash10-05i9-0224917000-a29ccfcdd06709b245ab	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chesnatin 20V, Positive-QTOF	splash10-0570-0513901000-37ffea5236cfb5238d23	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chesnatin 40V, Positive-QTOF	splash10-009i-0914600000-b5574cf960e3f4e257f6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chesnatin 10V, Negative-QTOF	splash10-00n3-0312639000-ba0aa5d38e2b2417e62e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chesnatin 20V, Negative-QTOF	splash10-004i-1742922000-877495247b1f587eda4c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chesnatin 40V, Negative-QTOF	splash10-01di-2902000000-db21254cad8aac092115	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chesnatin 10V, Negative-QTOF	splash10-00rl-0649001000-045a8091c0e87c6aa088	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chesnatin 20V, Negative-QTOF	splash10-016u-2966032000-2296a460349b0b6d02d0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chesnatin 40V, Negative-QTOF	splash10-00y0-2935801000-23187a210ea9334b9386	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chesnatin 10V, Positive-QTOF	splash10-0nta-0501809000-2957493d0d00761d45a5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chesnatin 20V, Positive-QTOF	splash10-05ci-0704901000-22669735b70ebbb80c5e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chesnatin 40V, Positive-QTOF	splash10-009i-5901431000-caa32330b471a61e8928	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018809

KNApSAcK ID

C00055087

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14057209

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1875631

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Chesnatin (HMDB0039267)

MOL for HMDB0039267 (Chesnatin)

3D MOL for HMDB0039267 (Chesnatin)

3D SDF for HMDB0039267 (Chesnatin)

3D-SDF for HMDB0039267 (Chesnatin)

PDB for HMDB0039267 (Chesnatin)

3D PDB for HMDB0039267 (Chesnatin)

SMILES for HMDB0039267 (Chesnatin)

INCHI for HMDB0039267 (Chesnatin)

Structure for HMDB0039267 (Chesnatin)

3D Structure for HMDB0039267 (Chesnatin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra