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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:39:38 UTC

Update Date

2022-03-07 02:56:08 UTC

HMDB ID

HMDB0039266

Secondary Accession Numbers

HMDB39266

Metabolite Identification

Common Name

Isochesnatin

Description

Isochesnatin 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. Isochesnatin has been detected, but not quantified in, nuts. This could make isochesnatin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isochesnatin.

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
   -2.8579    5.7750    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
   -1.4289    9.9000    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    6.1875    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
   -3.5724    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
    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
   -2.8579    7.4250    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
   -3.5724    7.0125    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
   -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
   -1.4289    8.2500    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    8.6625    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
   -4.2868    5.7750    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
    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
   -4.2868    7.4250    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
   -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
   -1.4289    7.4250    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
   -2.8579   10.7250    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
   -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
   -2.8579    8.2500    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 10  1  0  0  0  0
 26  9  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

HMDB0039266
     RDKit          3D
Isochesnatin
 71 74  0  0  0  0  0  0  0  0999 V2000
   -0.3126    2.5479    0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602    1.8549    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565    1.6774    2.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    2.3293    2.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239    1.8089    2.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942    2.6190    1.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900    2.1332    1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232    3.0798    1.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022    0.8259    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    0.3285    0.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0689    0.1427   -0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1152   -1.2704   -1.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105   -1.7319   -1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077   -3.1983   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6812   -3.1549    0.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2669   -1.0608   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7568   -1.2498    1.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    0.4301   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6284    0.7639   -0.7570 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832    0.7360   -1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3412    2.0856   -1.5902 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824    0.0073    1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858   -1.3054    0.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066    0.4780    1.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510    1.2394   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320    1.4304   -1.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3765    0.8351   -2.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021    1.0654   -3.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164    0.0635   -1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182   -0.4869   -2.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2592   -0.1450   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1576   -0.8909    0.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5109   -0.7931    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2774   -1.7400   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7321   -2.8838   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4669   -3.6936   -1.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707   -3.1267   -0.7722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6604   -1.6399    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2988   -0.6395    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6860   -0.5602    0.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5539    0.3001    1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1721    1.3170    2.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1765    0.2083    1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4782    1.1836    2.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813    0.4804    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087    2.1443    3.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346    3.3953    2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    3.6718    2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938    2.7513    0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677    0.5665   -1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276   -1.7535   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3067   -3.6718   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6308   -3.7358   -1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673   -3.8021    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3071   -1.4639   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4979   -1.3290    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1223    1.0249    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0005    1.5633   -0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7771    0.2534   -2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1105    2.5846   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813   -2.0020    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5377   -0.1544    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908    2.0360   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0834    0.7094   -4.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4440   -0.3937   -3.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914   -4.0750   -0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2726   -2.3881   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2255   -1.2534    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1559    1.4241    2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4792    1.1596    2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072    0.3377    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
 22 24  2  0
  2 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 34 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 31 45  2  0
 24  5  1  0
 45 25  1  0
 20 11  1  0
 43 33  1  0
  4 46  1  0
  4 47  1  0
  6 48  1  0
  8 49  1  0
 11 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 23 61  1  0
 24 62  1  0
 26 63  1  0
 28 64  1  0
 30 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
   -2.8579    5.7750    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
   -1.4289    9.9000    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    6.1875    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
   -3.5724    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
    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
   -2.8579    7.4250    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
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -0.4125    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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
   -4.2868    5.7750    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
    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
   -4.2868    7.4250    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
   -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
   -1.4289    7.4250    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
   -2.8579   10.7250    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
   -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
   -2.8579    8.2500    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 10  1  0  0  0  0
 26  9  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>
HMDB0039266

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(O)=O)=C3)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)9-3-11(29)17(33)15(4-9)43-23-10(25(39)40)5-12(30)18(34)21(23)37/h1-5,16,19-20,22,27-38H,6-7H2,(H,39,40)

> <INCHI_KEY>
FQQGWAGNNCHGAN-UHFFFAOYSA-N

> <FORMULA>
C27H26O18

> <MOLECULAR_WEIGHT>
638.4845

> <EXACT_MASS>
638.111914028

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
58.70326959384082

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
0.16247532166666598

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.920265049034352

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4473438155411933

> <JCHEM_PKA_STRONGEST_BASIC>
-4.835323600973722

> <JCHEM_POLAR_SURFACE_AREA>
313.82000000000005

> <JCHEM_REFRACTIVITY>
144.1845

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.62e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039266
     RDKit          3D
Isochesnatin
 71 74  0  0  0  0  0  0  0  0999 V2000
   -0.3126    2.5479    0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602    1.8549    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565    1.6774    2.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    2.3293    2.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239    1.8089    2.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942    2.6190    1.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900    2.1332    1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232    3.0798    1.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022    0.8259    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    0.3285    0.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0689    0.1427   -0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1152   -1.2704   -1.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105   -1.7319   -1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077   -3.1983   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6812   -3.1549    0.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2669   -1.0608   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7568   -1.2498    1.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    0.4301   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6284    0.7639   -0.7570 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832    0.7360   -1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3412    2.0856   -1.5902 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824    0.0073    1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858   -1.3054    0.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066    0.4780    1.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510    1.2394   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320    1.4304   -1.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3765    0.8351   -2.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021    1.0654   -3.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164    0.0635   -1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182   -0.4869   -2.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2592   -0.1450   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1576   -0.8909    0.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5109   -0.7931    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2774   -1.7400   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7321   -2.8838   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4669   -3.6936   -1.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707   -3.1267   -0.7722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6604   -1.6399    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2988   -0.6395    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6860   -0.5602    0.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5539    0.3001    1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1721    1.3170    2.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1765    0.2083    1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4782    1.1836    2.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813    0.4804    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087    2.1443    3.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346    3.3953    2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    3.6718    2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938    2.7513    0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677    0.5665   -1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276   -1.7535   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3067   -3.6718   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6308   -3.7358   -1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673   -3.8021    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3071   -1.4639   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4979   -1.3290    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1223    1.0249    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0005    1.5633   -0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7771    0.2534   -2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1105    2.5846   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813   -2.0020    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5377   -0.1544    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908    2.0360   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0834    0.7094   -4.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4440   -0.3937   -3.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914   -4.0750   -0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2726   -2.3881   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2255   -1.2534    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1559    1.4241    2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4792    1.1596    2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072    0.3377    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
 22 24  2  0
  2 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 34 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 31 45  2  0
 24  5  1  0
 45 25  1  0
 20 11  1  0
 43 33  1  0
  4 46  1  0
  4 47  1  0
  6 48  1  0
  8 49  1  0
 11 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 23 61  1  0
 24 62  1  0
 26 63  1  0
 28 64  1  0
 30 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      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  18.480   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  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  17.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  17.710   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      -5.335  13.860   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      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  16.170   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      -2.667  15.400   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  16.170   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      -8.002  10.780   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000  18.480   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      -8.002  13.860   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000  15.400   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      -2.667  13.860   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      -5.335  20.020   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -6.668  17.710   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      -5.335  15.400   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   26                                                  
CONECT   10    5   23   25                                                  
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   10   39   40                                                  
CONECT   26    9   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    HMDB0039266
HETATM    1  O1  UNL     1      -0.313   2.548   0.004  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.160   1.855   0.615  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.056   1.677   2.004  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.054   2.329   2.634  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.324   1.809   2.046  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.394   2.619   1.867  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.590   2.133   1.317  1.00  0.00           C  
HETATM    8  O3  UNL     1       4.623   3.080   1.192  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.702   0.826   0.946  1.00  0.00           C  
HETATM   10  O4  UNL     1       4.849   0.328   0.403  1.00  0.00           O  
HETATM   11  C7  UNL     1       5.069   0.143  -0.982  1.00  0.00           C  
HETATM   12  O5  UNL     1       5.115  -1.270  -1.128  1.00  0.00           O  
HETATM   13  C8  UNL     1       6.410  -1.732  -1.075  1.00  0.00           C  
HETATM   14  C9  UNL     1       6.308  -3.198  -0.622  1.00  0.00           C  
HETATM   15  O6  UNL     1       5.681  -3.155   0.638  1.00  0.00           O  
HETATM   16  C10 UNL     1       7.267  -1.061  -0.021  1.00  0.00           C  
HETATM   17  O7  UNL     1       6.757  -1.250   1.254  1.00  0.00           O  
HETATM   18  C11 UNL     1       7.366   0.430  -0.267  1.00  0.00           C  
HETATM   19  O8  UNL     1       8.628   0.764  -0.757  1.00  0.00           O  
HETATM   20  C12 UNL     1       6.383   0.736  -1.379  1.00  0.00           C  
HETATM   21  O9  UNL     1       6.341   2.086  -1.590  1.00  0.00           O  
HETATM   22  C13 UNL     1       2.582   0.007   1.141  1.00  0.00           C  
HETATM   23  O10 UNL     1       2.686  -1.305   0.773  1.00  0.00           O  
HETATM   24  C14 UNL     1       1.407   0.478   1.681  1.00  0.00           C  
HETATM   25  C15 UNL     1      -2.251   1.239  -0.139  1.00  0.00           C  
HETATM   26  C16 UNL     1      -2.332   1.430  -1.495  1.00  0.00           C  
HETATM   27  C17 UNL     1      -3.376   0.835  -2.181  1.00  0.00           C  
HETATM   28  O11 UNL     1      -3.402   1.065  -3.544  1.00  0.00           O  
HETATM   29  C18 UNL     1      -4.316   0.064  -1.502  1.00  0.00           C  
HETATM   30  O12 UNL     1      -5.318  -0.487  -2.247  1.00  0.00           O  
HETATM   31  C19 UNL     1      -4.259  -0.145  -0.146  1.00  0.00           C  
HETATM   32  O13 UNL     1      -5.158  -0.891   0.558  1.00  0.00           O  
HETATM   33  C20 UNL     1      -6.511  -0.793   0.636  1.00  0.00           C  
HETATM   34  C21 UNL     1      -7.277  -1.740  -0.025  1.00  0.00           C  
HETATM   35  C22 UNL     1      -6.732  -2.884  -0.735  1.00  0.00           C  
HETATM   36  O14 UNL     1      -7.467  -3.694  -1.336  1.00  0.00           O  
HETATM   37  O15 UNL     1      -5.371  -3.127  -0.772  1.00  0.00           O  
HETATM   38  C23 UNL     1      -8.660  -1.640   0.040  1.00  0.00           C  
HETATM   39  C24 UNL     1      -9.299  -0.640   0.737  1.00  0.00           C  
HETATM   40  O16 UNL     1     -10.686  -0.560   0.787  1.00  0.00           O  
HETATM   41  C25 UNL     1      -8.554   0.300   1.396  1.00  0.00           C  
HETATM   42  O17 UNL     1      -9.172   1.317   2.106  1.00  0.00           O  
HETATM   43  C26 UNL     1      -7.176   0.208   1.335  1.00  0.00           C  
HETATM   44  O18 UNL     1      -6.478   1.184   2.021  1.00  0.00           O  
HETATM   45  C27 UNL     1      -3.181   0.480   0.504  1.00  0.00           C  
HETATM   46  H1  UNL     1      -0.009   2.144   3.725  1.00  0.00           H  
HETATM   47  H2  UNL     1      -0.035   3.395   2.389  1.00  0.00           H  
HETATM   48  H3  UNL     1       2.336   3.672   2.154  1.00  0.00           H  
HETATM   49  H4  UNL     1       5.494   2.751   0.829  1.00  0.00           H  
HETATM   50  H5  UNL     1       4.268   0.567  -1.586  1.00  0.00           H  
HETATM   51  H6  UNL     1       6.928  -1.753  -2.054  1.00  0.00           H  
HETATM   52  H7  UNL     1       7.307  -3.672  -0.573  1.00  0.00           H  
HETATM   53  H8  UNL     1       5.631  -3.736  -1.336  1.00  0.00           H  
HETATM   54  H9  UNL     1       6.067  -3.802   1.272  1.00  0.00           H  
HETATM   55  H10 UNL     1       8.307  -1.464  -0.072  1.00  0.00           H  
HETATM   56  H11 UNL     1       7.498  -1.329   1.887  1.00  0.00           H  
HETATM   57  H12 UNL     1       7.122   1.025   0.611  1.00  0.00           H  
HETATM   58  H13 UNL     1       9.000   1.563  -0.301  1.00  0.00           H  
HETATM   59  H14 UNL     1       6.777   0.253  -2.327  1.00  0.00           H  
HETATM   60  H15 UNL     1       7.110   2.585  -1.247  1.00  0.00           H  
HETATM   61  H16 UNL     1       1.981  -2.002   0.850  1.00  0.00           H  
HETATM   62  H17 UNL     1       0.538  -0.154   1.833  1.00  0.00           H  
HETATM   63  H18 UNL     1      -1.591   2.036  -2.015  1.00  0.00           H  
HETATM   64  H19 UNL     1      -4.083   0.709  -4.172  1.00  0.00           H  
HETATM   65  H20 UNL     1      -5.444  -0.394  -3.221  1.00  0.00           H  
HETATM   66  H21 UNL     1      -4.991  -4.075  -0.697  1.00  0.00           H  
HETATM   67  H22 UNL     1      -9.273  -2.388  -0.484  1.00  0.00           H  
HETATM   68  H23 UNL     1     -11.226  -1.253   0.300  1.00  0.00           H  
HETATM   69  H24 UNL     1     -10.156   1.424   2.178  1.00  0.00           H  
HETATM   70  H25 UNL     1      -5.479   1.160   2.018  1.00  0.00           H  
HETATM   71  H26 UNL     1      -3.107   0.338   1.567  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   25
CONECT    3    4
CONECT    4    5   46   47
CONECT    5    6    6   24
CONECT    6    7   48
CONECT    7    8    9    9
CONECT    8   49
CONECT    9   10   22
CONECT   10   11
CONECT   11   12   20   50
CONECT   12   13
CONECT   13   14   16   51
CONECT   14   15   52   53
CONECT   15   54
CONECT   16   17   18   55
CONECT   17   56
CONECT   18   19   20   57
CONECT   19   58
CONECT   20   21   59
CONECT   21   60
CONECT   22   23   24   24
CONECT   23   61
CONECT   24   62
CONECT   25   26   26   45
CONECT   26   27   63
CONECT   27   28   29   29
CONECT   28   64
CONECT   29   30   31
CONECT   30   65
CONECT   31   32   45   45
CONECT   32   33
CONECT   33   34   34   43
CONECT   34   35   38
CONECT   35   36   36   37
CONECT   37   66
CONECT   38   39   39   67
CONECT   39   40   41
CONECT   40   68
CONECT   41   42   43   43
CONECT   42   69
CONECT   43   44
CONECT   44   70
CONECT   45   71
END

HMDB0039266
     RDKit          3D
Isochesnatin
 71 74  0  0  0  0  0  0  0  0999 V2000
   -0.3126    2.5479    0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602    1.8549    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565    1.6774    2.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    2.3293    2.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239    1.8089    2.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942    2.6190    1.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900    2.1332    1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232    3.0798    1.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022    0.8259    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    0.3285    0.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0689    0.1427   -0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1152   -1.2704   -1.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105   -1.7319   -1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077   -3.1983   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6812   -3.1549    0.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2669   -1.0608   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7568   -1.2498    1.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    0.4301   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6284    0.7639   -0.7570 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832    0.7360   -1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3412    2.0856   -1.5902 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824    0.0073    1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858   -1.3054    0.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066    0.4780    1.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510    1.2394   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320    1.4304   -1.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3765    0.8351   -2.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021    1.0654   -3.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164    0.0635   -1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182   -0.4869   -2.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2592   -0.1450   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1576   -0.8909    0.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5109   -0.7931    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2774   -1.7400   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7321   -2.8838   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4669   -3.6936   -1.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707   -3.1267   -0.7722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6604   -1.6399    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2988   -0.6395    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6860   -0.5602    0.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5539    0.3001    1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1721    1.3170    2.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1765    0.2083    1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4782    1.1836    2.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813    0.4804    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087    2.1443    3.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346    3.3953    2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    3.6718    2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938    2.7513    0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677    0.5665   -1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276   -1.7535   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3067   -3.6718   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6308   -3.7358   -1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673   -3.8021    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3071   -1.4639   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4979   -1.3290    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1223    1.0249    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0005    1.5633   -0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7771    0.2534   -2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1105    2.5846   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813   -2.0020    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5377   -0.1544    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908    2.0360   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0834    0.7094   -4.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4440   -0.3937   -3.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914   -4.0750   -0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2726   -2.3881   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2255   -1.2534    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1559    1.4241    2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4792    1.1596    2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072    0.3377    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
 22 24  2  0
  2 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 34 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 31 45  2  0
 24  5  1  0
 45 25  1  0
 20 11  1  0
 43 33  1  0
  4 46  1  0
  4 47  1  0
  6 48  1  0
  8 49  1  0
 11 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 23 61  1  0
 24 62  1  0
 26 63  1  0
 28 64  1  0
 30 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
2-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate	HMDB

Chemical Formula

C₂₇H₂₆O₁₈

Average Molecular Weight

638.4845

Monoisotopic Molecular Weight

638.111914028

IUPAC Name

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

Traditional Name

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

CAS Registry Number

115356-00-8

SMILES

OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(O)=O)=C3)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)9-3-11(29)17(33)15(4-9)43-23-10(25(39)40)5-12(30)18(34)21(23)37/h1-5,16,19-20,22,27-38H,6-7H2,(H,39,40)

InChI Key

FQQGWAGNNCHGAN-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
Phenolic glycoside
Diphenylether
Gallic acid or derivatives
Hexose monosaccharide
Gallic acid
Diaryl ether
Glycosyl compound
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
Dihydroxybenzoic acid
O-glycosyl compound
P-hydroxybenzoic acid ester
Benzoate ester
Hydroxybenzoic acid
Benzyloxycarbonyl
Benzenetriol
Benzoic acid or derivatives
Benzoic acid
Pyrogallol derivative
Phenoxy compound
Resorcinol
Benzoyl
Catechol
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monosaccharide
Dicarboxylic acid or derivatives
Benzenoid
Oxane
Monocyclic benzene moiety
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Ether
Primary alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039266)
Cytoplasm (HMDB: HMDB0039266)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039266)

Source

Exogenous

Food

Food (HMDB: HMDB0039266)

Nut

Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0039266)

Not Available

Nutrient (HMDB: HMDB0039266)

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	5290 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	0.56 g/L	ALOGPS
logP	1.24	ALOGPS
logP	0.16	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.45	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	58.7 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]+	245.584	31661259
DarkChem	[M-H]-	234.756	31661259
DeepCCS	[M+H]+	239.734	30932474
DeepCCS	[M-H]-	237.91	30932474
DeepCCS	[M-2H]-	271.152	30932474
DeepCCS	[M+Na]+	245.34	30932474
AllCCS	[M+H]+	230.3	32859911
AllCCS	[M+H-H2O]+	229.4	32859911
AllCCS	[M+NH4]+	231.1	32859911
AllCCS	[M+Na]+	231.3	32859911
AllCCS	[M-H]-	226.6	32859911
AllCCS	[M+Na-2H]-	228.6	32859911
AllCCS	[M+HCOO]-	230.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isochesnatin	OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(O)=O)=C3)C=C2O)C(O)C(O)C1O	7533.0	Standard polar	33892256
Isochesnatin	OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(O)=O)=C3)C=C2O)C(O)C(O)C1O	5219.9	Standard non polar	33892256
Isochesnatin	OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(O)=O)=C3)C=C2O)C(O)C(O)C1O	5799.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isochesnatin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O)C(O)C(O)C1O	5884.1	Semi standard non polar	33892256
Isochesnatin,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(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O)C1O	5882.9	Semi standard non polar	33892256
Isochesnatin,1TMS,isomer #11	C[Si](C)(C)OC1C(CO)OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O)C(O)C1O	5885.9	Semi standard non polar	33892256
Isochesnatin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(OC3=C(C(=O)O)C=C(O)C(O)=C3O)=C2)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O	5878.5	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O)=C2O)=C1O	5885.4	Semi standard non polar	33892256
Isochesnatin,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=C1OC1=C(C(=O)O)C=C(O)C(O)=C1O	5785.1	Semi standard non polar	33892256
Isochesnatin,1TMS,isomer #5	C[Si](C)(C)OC1=C(O)C(O)=CC(C(=O)O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=CC(O)=C1O	5804.0	Semi standard non polar	33892256
Isochesnatin,1TMS,isomer #6	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C(O)=C3)=CC(O)=C2O)=C1O	5772.6	Semi standard non polar	33892256
Isochesnatin,1TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C(O)=C3)=CC(O)=C2O)C(O)=C1O	5904.3	Semi standard non polar	33892256
Isochesnatin,1TMS,isomer #8	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=CC(O)=C1O	5825.7	Semi standard non polar	33892256
Isochesnatin,1TMS,isomer #9	C[Si](C)(C)OC1C(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O)OC(CO)C(O)C1O	5889.8	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O[Si](C)(C)C)C(O)C(O)C1O	5681.5	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O)C(O)C(O)C1O[Si](C)(C)C	5688.6	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O)=C2O)=C1O	5679.0	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #12	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(OC3=C(C(=O)O)C=C(O)C(O)=C3O)=C2)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O	5610.1	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5618.0	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C)=C3)=CC(O)=C2O)C(O)=C1O	5673.7	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #15	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(OC3=C(C(=O)O)C=C(O)C(O[Si](C)(C)C)=C3O)=C2)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O	5594.5	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #16	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(OC3=C(C(=O)O)C=C(O)C(O)=C3O[Si](C)(C)C)=C2)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O	5627.2	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #17	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(OC3=C(C(=O)O)C=C(O)C(O)=C3O)=C2)=CC(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O	5672.5	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #18	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(OC3=C(C(=O)O)C=C(O)C(O)=C3O)=C2)=CC(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5675.5	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #19	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(OC3=C(C(=O)O)C=C(O)C(O)=C3O)=C2)=CC(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5657.1	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C(O)C(O[Si](C)(C)C)=C3)C=C2O)C(O)C(O)C1O	5675.0	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #20	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(OC3=C(C(=O)O)C=C(O)C(O)=C3O)=C2)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5679.9	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O)=C2O)=C1O	5662.4	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O)=C2O)=C1O	5636.0	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O)=C2O)=C1O	5671.0	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #24	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5586.0	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=CC(OC2=C(C(=O)O)C=C(O[Si](C)(C)C)C(O)=C2O)=C1O	5638.9	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O[Si](C)(C)C)=C2O)=C1O	5558.4	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O)=C2O[Si](C)(C)C)=C1O	5606.8	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O)=C2O)=C1O[Si](C)(C)C	5611.6	Semi standard non polar	33892256
Isochesnatin,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=C1OC1=C(C(=O)O)C=C(O)C(O)=C1O	5593.8	Semi standard non polar	33892256
Isochesnatin,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(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O)C(O)C(O)C1O	5608.4	Semi standard non polar	33892256
Isochesnatin,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=C1OC1=C(C(=O)O)C=C(O)C(O)=C1O	5567.7	Semi standard non polar	33892256
Isochesnatin,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=C1OC1=C(C(=O)O)C=C(O)C(O)=C1O	5603.2	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #32	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5537.8	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #33	C[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C(O)=C3)=CC(O)=C2O[Si](C)(C)C)C(O)=C1O	5573.4	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #34	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=C1OC1=C(C(=O)O)C=C(O)C(O[Si](C)(C)C)=C1O	5503.3	Semi standard non polar	33892256
Isochesnatin,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=C1OC1=C(C(=O)O)C=C(O)C(O)=C1O[Si](C)(C)C	5550.5	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #36	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C(O)=C3)=CC(O)=C2O)=C1O[Si](C)(C)C	5565.1	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #37	C[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C(O)=C3)=CC(O)=C2O)C(O[Si](C)(C)C)=C1O	5647.4	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #38	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=CC(O)=C1O	5547.2	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #39	C[Si](C)(C)OC1=C(O)C(O)=CC(C(=O)O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)=C2)=CC(O)=C1O	5615.8	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O[Si](C)(C)C)C=C(O)C(O)=C4O)=C3)C=C2O)C(O)C(O)C1O	5624.7	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #40	C[Si](C)(C)OC1=C(O)C(O)=CC(C(=O)O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)=C2)=CC(O)=C1O	5594.9	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #41	C[Si](C)(C)OC1=C(O)C(O)=CC(C(=O)O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5620.4	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #42	C[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C(O)=C3)=CC(O)=C2O)C(O)=C1O[Si](C)(C)C	5617.0	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #43	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=CC(O)=C1O	5506.2	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #44	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O)=C3)=CC(O)=C2O)=C1O	5561.3	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #45	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O)=C3)=CC(O)=C2O)=C1O	5533.8	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #46	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O)=C3)=CC(O)=C2O)=C1O	5579.4	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #47	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=CC(O)=C1O	5567.0	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #48	C[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O)=C3)=CC(O)=C2O)C(O)=C1O	5646.3	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #49	C[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O)=C3)=CC(O)=C2O)C(O)=C1O	5616.4	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O[Si](C)(C)C)C(O)=C4O)=C3)C=C2O)C(O)C(O)C1O	5664.7	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #50	C[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O)=C3)=CC(O)=C2O)C(O)=C1O	5658.0	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #51	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)=C2)=CC(O)=C1O	5598.6	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #52	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)=C2)=CC(O)=C1O	5579.5	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #53	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5611.1	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #54	C[Si](C)(C)OC1C(CO)OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O)C(O[Si](C)(C)C)C1O	5662.7	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #55	C[Si](C)(C)OC1C(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O)OC(CO)C(O)C1O[Si](C)(C)C	5695.4	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #56	C[Si](C)(C)OC1C(CO)OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O)C(O)C1O[Si](C)(C)C	5663.4	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O[Si](C)(C)C)=C4O)=C3)C=C2O)C(O)C(O)C1O	5586.9	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O)=C4O[Si](C)(C)C)=C3)C=C2O)C(O)C(O)C1O	5629.1	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O)C(O[Si](C)(C)C)C(O)C1O	5697.6	Semi standard non polar	33892256
Isochesnatin,2TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O)C(O)C(O[Si](C)(C)C)C1O	5661.8	Semi standard non polar	33892256
Isochesnatin,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(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O[Si](C)(C)C)C(O)C(O)C1O	5498.1	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5500.7	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #100	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5319.4	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #101	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)=CC(OC2=C(C(=O)O)C=C(O[Si](C)(C)C)C(O)=C2O)=C1O	5366.2	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O[Si](C)(C)C)=C2O)=C1O	5320.2	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O)=C2O[Si](C)(C)C)=C1O	5350.3	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O)=C2O)=C1O[Si](C)(C)C	5420.1	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #105	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5369.2	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #106	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)=CC(OC2=C(C(=O)O)C=C(O[Si](C)(C)C)C(O)=C2O)=C1O	5409.8	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O[Si](C)(C)C)=C2O)=C1O	5369.6	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O)=C2O[Si](C)(C)C)=C1O	5393.6	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O)=C2O)=C1O[Si](C)(C)C	5454.8	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(OC4=C(C(=O)O[Si](C)(C)C)C=C(O)C(O)=C4O)=C(O)C(O[Si](C)(C)C)=C3)C=C2O)C(O)C(O)C1O	5383.4	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #110	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5321.3	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #111	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5281.8	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #112	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5304.1	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #113	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5387.0	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #114	C[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=CC(OC2=C(C(=O)O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2O)=C1O	5401.9	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #115	C[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=CC(OC2=C(C(=O)O)C=C(O[Si](C)(C)C)C(O)=C2O[Si](C)(C)C)=C1O	5398.8	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #116	C[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C(O)=C3)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(O)=C1O	5389.4	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)=C1O	5343.0	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O[Si](C)(C)C)=C2O)=C1O[Si](C)(C)C	5341.7	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O)=C2O[Si](C)(C)C)=C1O[Si](C)(C)C	5405.4	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(OC4=C(C(=O)O)C=C(O[Si](C)(C)C)C(O)=C4O)=C(O)C(O[Si](C)(C)C)=C3)C=C2O)C(O)C(O)C1O	5405.7	Semi standard non polar	33892256
Isochesnatin,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=C1OC1=C(C(=O)O)C=C(O)C(O)=C1O	5407.2	Semi standard non polar	33892256
Isochesnatin,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=C1OC1=C(C(=O)O)C=C(O)C(O)=C1O	5419.0	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #122	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5336.6	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #123	C[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O)=C3)=CC(O)=C2O[Si](C)(C)C)C(O)=C1O	5365.7	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #124	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=C1OC1=C(C(=O)O)C=C(O)C(O[Si](C)(C)C)=C1O	5320.7	Semi standard non polar	33892256
Isochesnatin,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=C1OC1=C(C(=O)O)C=C(O)C(O)=C1O[Si](C)(C)C	5367.0	Semi standard non polar	33892256
Isochesnatin,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=C1OC1=C(C(=O)O)C=C(O)C(O)=C1O	5425.8	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #127	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5300.2	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #128	C[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O)=C3)=CC(O)=C2O[Si](C)(C)C)C(O)=C1O	5331.0	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #129	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=C1OC1=C(C(=O)O)C=C(O)C(O[Si](C)(C)C)=C1O	5284.5	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(OC4=C(C(=O)O)C=C(O)C(O[Si](C)(C)C)=C4O)=C(O)C(O[Si](C)(C)C)=C3)C=C2O)C(O)C(O)C1O	5364.4	Semi standard non polar	33892256
Isochesnatin,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=C1OC1=C(C(=O)O)C=C(O)C(O)=C1O[Si](C)(C)C	5328.4	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #131	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5350.5	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #132	C[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O)=C3)=CC(O)=C2O[Si](C)(C)C)C(O)=C1O	5370.2	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #133	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=C1OC1=C(C(=O)O)C=C(O)C(O[Si](C)(C)C)=C1O	5333.3	Semi standard non polar	33892256
Isochesnatin,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=C1OC1=C(C(=O)O)C=C(O)C(O)=C1O[Si](C)(C)C	5374.6	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #135	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5289.0	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #136	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5253.2	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #137	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5296.8	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #138	C[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C(O)=C3)=CC(O)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O	5369.4	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #139	C[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C(O)=C3)=CC(O)=C2O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C	5349.1	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(OC4=C(C(=O)O)C=C(O)C(O)=C4O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C=C2O)C(O)C(O)C1O	5402.3	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #140	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=C1OC1=C(C(=O)O)C=C(O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	5311.6	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #141	C[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C(O)=C3)=CC(O)=C2O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	5441.1	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #142	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=CC(O)=C1O	5302.6	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #143	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O)=C3)=CC(O)=C2O)=C1O[Si](C)(C)C	5375.1	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #144	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O)=C3)=CC(O)=C2O)=C1O[Si](C)(C)C	5342.9	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #145	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O)=C3)=CC(O)=C2O)=C1O[Si](C)(C)C	5385.6	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #146	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=CC(O)=C1O	5333.3	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #147	C[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O)=C3)=CC(O)=C2O)C(O[Si](C)(C)C)=C1O	5425.1	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #148	C[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O)=C3)=CC(O)=C2O)C(O[Si](C)(C)C)=C1O	5386.5	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #149	C[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O)=C3)=CC(O)=C2O)C(O[Si](C)(C)C)=C1O	5432.4	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C=C2O)C(O)C(O)C1O	5447.3	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #150	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)=C2)=CC(O)=C1O	5338.6	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #151	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)=C2)=CC(O)=C1O	5303.5	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #152	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5351.8	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #153	C[Si](C)(C)OC1=C(O)C(O)=CC(C(=O)O)=C1OC1=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)=CC(O)=C1O	5415.8	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #154	C[Si](C)(C)OC1=C(O)C(O)=CC(C(=O)O)=C1OC1=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)=CC(O)=C1O	5426.5	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #155	C[Si](C)(C)OC1=C(O)C(O)=CC(C(=O)O)=C1OC1=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)=CC(O)=C1O	5435.2	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #156	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=CC(O)=C1O	5328.3	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #157	C[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O)=C3)=CC(O)=C2O)C(O)=C1O[Si](C)(C)C	5429.1	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #158	C[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O)=C3)=CC(O)=C2O)C(O)=C1O[Si](C)(C)C	5389.1	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #159	C[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O)=C3)=CC(O)=C2O)C(O)=C1O[Si](C)(C)C	5443.6	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C(O)C(O[Si](C)(C)C)=C3)C=C2O)C(O[Si](C)(C)C)C(O)C1O	5493.7	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #160	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)=C2)=CC(O)=C1O	5296.5	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #161	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)=C2)=CC(O)=C1O	5258.2	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #162	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5312.7	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #163	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)=C3)=CC(O)=C2O)=C1O	5370.1	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #164	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)=C3)=CC(O)=C2O)=C1O	5384.7	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #165	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)=C3)=CC(O)=C2O)=C1O	5407.2	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #166	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)=C2)=CC(O)=C1O	5326.2	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #167	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)=C2)=CC(O)=C1O	5294.6	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #168	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5336.5	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #169	C[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)=C3)=CC(O)=C2O)C(O)=C1O	5408.2	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C(O)C(O[Si](C)(C)C)=C3)C=C2O)C(O)C(O[Si](C)(C)C)C1O	5434.7	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #170	C[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)=C3)=CC(O)=C2O)C(O)=C1O	5419.9	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #171	C[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)=C3)=CC(O)=C2O)C(O)=C1O	5434.9	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #172	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=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)=CC(O)=C1O	5397.8	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #173	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=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)=CC(O)=C1O	5407.4	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #174	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=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)=CC(O)=C1O	5415.2	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #175	C[Si](C)(C)OC1C(CO)OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5510.4	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C(O)C(O[Si](C)(C)C)=C3)C=C2O)C(O)C(O)C1O[Si](C)(C)C	5481.2	Semi standard non polar	33892256
Isochesnatin,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(OC4=C(C(=O)O[Si](C)(C)C)C=C(O)C(O)=C4O)=C3)C=C2O)C(O)C(O)C1O	5364.4	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C(O)C(O[Si](C)(C)C)=C3)C=C2O[Si](C)(C)C)C(O)C(O)C1O	5465.2	Semi standard non polar	33892256
Isochesnatin,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(OC4=C(C(=O)O)C=C(O[Si](C)(C)C)C(O)=C4O)=C3)C=C2O)C(O)C(O)C1O	5368.1	Semi standard non polar	33892256
Isochesnatin,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(OC4=C(C(=O)O)C=C(O)C(O[Si](C)(C)C)=C4O)=C3)C=C2O)C(O)C(O)C1O	5323.2	Semi standard non polar	33892256
Isochesnatin,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(OC4=C(C(=O)O)C=C(O)C(O)=C4O[Si](C)(C)C)=C3)C=C2O)C(O)C(O)C1O	5381.1	Semi standard non polar	33892256
Isochesnatin,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(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O)C(O[Si](C)(C)C)C(O)C1O	5460.6	Semi standard non polar	33892256
Isochesnatin,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(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O)C(O)C(O[Si](C)(C)C)C1O	5403.6	Semi standard non polar	33892256
Isochesnatin,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(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O)C(O)C(O)C1O[Si](C)(C)C	5445.5	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #26	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C4O)=C3)C=C2O)C(O)C(O)C1O	5351.0	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #27	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C4O)=C3)C=C2O)C(O)C(O)C1O	5323.2	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #28	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O[Si](C)(C)C)C=C(O)C(O)=C4O[Si](C)(C)C)=C3)C=C2O)C(O)C(O)C1O	5369.7	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #29	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O[Si](C)(C)C)C=C(O)C(O)=C4O)=C3)C=C2O)C(O[Si](C)(C)C)C(O)C1O	5458.0	Semi standard non polar	33892256
Isochesnatin,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(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O[Si](C)(C)C)C(O)C(O)C1O	5430.5	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #30	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O[Si](C)(C)C)C=C(O)C(O)=C4O)=C3)C=C2O)C(O)C(O[Si](C)(C)C)C1O	5393.9	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #31	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O[Si](C)(C)C)C=C(O)C(O)=C4O)=C3)C=C2O)C(O)C(O)C1O[Si](C)(C)C	5439.5	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #32	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4O)=C3)C=C2O)C(O)C(O)C1O	5439.5	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #33	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O[Si](C)(C)C)C(O)=C4O[Si](C)(C)C)=C3)C=C2O)C(O)C(O)C1O	5446.6	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #34	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O[Si](C)(C)C)C(O)=C4O)=C3)C=C2O)C(O[Si](C)(C)C)C(O)C1O	5473.9	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #35	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O[Si](C)(C)C)C(O)=C4O)=C3)C=C2O)C(O)C(O[Si](C)(C)C)C1O	5408.7	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #36	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O[Si](C)(C)C)C(O)=C4O)=C3)C=C2O)C(O)C(O)C1O[Si](C)(C)C	5458.1	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #37	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O[Si](C)(C)C)=C4O[Si](C)(C)C)=C3)C=C2O)C(O)C(O)C1O	5394.1	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #38	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O[Si](C)(C)C)=C4O)=C3)C=C2O)C(O[Si](C)(C)C)C(O)C1O	5438.0	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #39	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O[Si](C)(C)C)=C4O)=C3)C=C2O)C(O)C(O[Si](C)(C)C)C1O	5369.7	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O[Si](C)(C)C)C=C(O)C(O)=C4O)=C3)C=C2O[Si](C)(C)C)C(O)C(O)C1O	5432.7	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #40	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O[Si](C)(C)C)=C4O)=C3)C=C2O)C(O)C(O)C1O[Si](C)(C)C	5422.3	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #41	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O)=C4O[Si](C)(C)C)=C3)C=C2O)C(O[Si](C)(C)C)C(O)C1O	5478.7	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #42	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O)=C4O[Si](C)(C)C)=C3)C=C2O)C(O)C(O[Si](C)(C)C)C1O	5423.1	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #43	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O)=C4O[Si](C)(C)C)=C3)C=C2O)C(O)C(O)C1O[Si](C)(C)C	5468.9	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #44	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5531.4	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #45	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5561.3	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #46	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5512.2	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O)=C2O)=C1O	5487.5	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O)=C2O)=C1O	5459.3	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O)=C2O)=C1O	5423.2	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O[Si](C)(C)C)C(O)=C4O)=C3)C=C2O[Si](C)(C)C)C(O)C(O)C1O	5445.4	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O)=C2O)=C1O	5459.4	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #51	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	5389.9	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #52	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)=CC(OC2=C(C(=O)O)C=C(O[Si](C)(C)C)C(O)=C2O)=C1O	5407.8	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O[Si](C)(C)C)=C2O)=C1O	5363.9	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O)=C2O[Si](C)(C)C)=C1O	5407.9	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #55	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(OC3=C(C(=O)O)C=C(O)C(O)=C3O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O	5465.1	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #56	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C	5366.0	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #57	C[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C)=C3)=CC(O)=C2O[Si](C)(C)C)C(O)=C1O	5366.1	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #58	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(OC3=C(C(=O)O)C=C(O)C(O[Si](C)(C)C)=C3O)=C2)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O	5318.5	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #59	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(OC3=C(C(=O)O)C=C(O)C(O)=C3O[Si](C)(C)C)=C2)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O	5389.7	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O[Si](C)(C)C)=C4O)=C3)C=C2O[Si](C)(C)C)C(O)C(O)C1O	5413.4	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #60	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(OC3=C(C(=O)O)C=C(O)C(O)=C3O)=C2)=CC(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O	5447.0	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #61	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(OC3=C(C(=O)O)C=C(O)C(O)=C3O)=C2)=CC(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5428.1	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #62	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(OC3=C(C(=O)O)C=C(O)C(O)=C3O)=C2)=CC(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5395.6	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #63	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(OC3=C(C(=O)O)C=C(O)C(O)=C3O)=C2)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5425.3	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #64	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5351.9	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #65	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5325.0	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #66	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5363.1	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #67	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=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)=CC(O)=C1O	5449.3	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #68	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=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)=CC(O)=C1O	5413.9	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #69	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=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)=CC(O)=C1O	5379.7	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O)=C4O[Si](C)(C)C)=C3)C=C2O[Si](C)(C)C)C(O)C(O)C1O	5433.6	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #70	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=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)=CC(O)=C1O	5418.1	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #71	C[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C)=C3)=CC(O)=C2O)C(O)=C1O	5469.3	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #72	C[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)=C3)=CC(O)=C2O)C(O)=C1O	5431.9	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #73	C[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)=C3)=CC(O)=C2O)C(O)=C1O	5386.7	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #74	C[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(O)=C2O)C(O)=C1O	5436.6	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #75	C[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C)=C3)=CC(O)=C2O)C(O[Si](C)(C)C)=C1O	5447.4	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #76	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(OC3=C(C(=O)O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3O)=C2)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O	5454.1	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #77	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(OC3=C(C(=O)O)C=C(O)C(O[Si](C)(C)C)=C3O[Si](C)(C)C)=C2)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O	5400.4	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #78	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(OC3=C(C(=O)O)C=C(O)C(O[Si](C)(C)C)=C3O)=C2)=CC(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O	5429.5	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #79	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(OC3=C(C(=O)O)C=C(O)C(O[Si](C)(C)C)=C3O)=C2)=CC(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5393.0	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5504.9	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #80	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(OC3=C(C(=O)O)C=C(O)C(O[Si](C)(C)C)=C3O)=C2)=CC(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5350.6	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #81	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(OC3=C(C(=O)O)C=C(O)C(O[Si](C)(C)C)=C3O)=C2)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5405.8	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #82	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(OC3=C(C(=O)O)C=C(O)C(O)=C3O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O	5448.7	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #83	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(OC3=C(C(=O)O)C=C(O)C(O)=C3O[Si](C)(C)C)=C2)=CC(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5426.0	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #84	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(OC3=C(C(=O)O)C=C(O)C(O)=C3O[Si](C)(C)C)=C2)=CC(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5397.2	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #85	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(OC3=C(C(=O)O)C=C(O)C(O)=C3O[Si](C)(C)C)=C2)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5423.9	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #86	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(OC3=C(C(=O)O)C=C(O)C(O)=C3O)=C2)=CC(O[Si](C)(C)C)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5491.0	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #87	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(OC3=C(C(=O)O)C=C(O)C(O)=C3O)=C2)=CC(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5464.9	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #88	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(OC3=C(C(=O)O)C=C(O)C(O)=C3O)=C2)=CC(O[Si](C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5491.6	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #89	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(OC3=C(C(=O)O)C=C(O)C(O)=C3O)=C2)=CC(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5461.1	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5460.2	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #90	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(OC3=C(C(=O)O)C=C(O)C(O)=C3O)=C2)=CC(O)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5464.1	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #91	C[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(OC3=C(C(=O)O)C=C(O)C(O)=C3O)=C2)=CC(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5480.2	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O)=C2O)=C1O	5435.3	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O)=C2O)=C1O	5446.2	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #94	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5356.5	Semi standard non polar	33892256
Isochesnatin,3TMS,isomer #95	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)=CC(OC2=C(C(=O)O)C=C(O[Si](C)(C)C)C(O)=C2O)=C1O	5405.6	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O[Si](C)(C)C)=C2O)=C1O	5357.0	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O)=C2O[Si](C)(C)C)=C1O	5385.8	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O)=C2O)=C1O[Si](C)(C)C	5452.3	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O)=C2O)=C1O	5459.7	Semi standard non polar	33892256
Isochesnatin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O)C(O)C(O)C1O	6055.0	Semi standard non polar	33892256
Isochesnatin,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(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O)C1O	6082.8	Semi standard non polar	33892256
Isochesnatin,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(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O)C(O)C1O	6098.7	Semi standard non polar	33892256
Isochesnatin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(OC3=C(C(=O)O)C=C(O)C(O)=C3O)=C2)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O	6052.7	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O)=C2O)=C1O	6068.0	Semi standard non polar	33892256
Isochesnatin,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=C1OC1=C(C(=O)O)C=C(O)C(O)=C1O	6036.1	Semi standard non polar	33892256
Isochesnatin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC(C(=O)O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=CC(O)=C1O	6048.5	Semi standard non polar	33892256
Isochesnatin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O)C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C(O)=C3)=CC(O)=C2O)=C1O	6044.2	Semi standard non polar	33892256
Isochesnatin,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C(O)=C3)=CC(O)=C2O)C(O)=C1O	6091.1	Semi standard non polar	33892256
Isochesnatin,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=CC(O)=C1O	6063.1	Semi standard non polar	33892256
Isochesnatin,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O)OC(CO)C(O)C1O	6102.2	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	6005.4	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	6018.3	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O)=C2O)=C1O	6021.4	Semi standard non polar	33892256
Isochesnatin,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(OC3=C(C(=O)O)C=C(O)C(O)=C3O)=C2)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O	5991.3	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	6008.1	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(O)=C2O)C(O)=C1O	6025.3	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(OC3=C(C(=O)O)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C3O)=C2)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O	5984.2	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(OC3=C(C(=O)O)C=C(O)C(O)=C3O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O	6010.9	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(OC3=C(C(=O)O)C=C(O)C(O)=C3O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1OC1OC(CO)C(O)C(O)C1O	6040.1	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(OC3=C(C(=O)O)C=C(O)C(O)=C3O)=C2)=CC(O)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	6005.9	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(OC3=C(C(=O)O)C=C(O)C(O)=C3O)=C2)=CC(O)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5982.9	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C=C2O)C(O)C(O)C1O	6007.2	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(COC(=O)C2=CC(O)=C(O)C(OC3=C(C(=O)O)C=C(O)C(O)=C3O)=C2)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	6014.3	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O)=C2O)=C1O	6007.4	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O)=C2O)=C1O	5979.6	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O)=C2O)=C1O	6009.0	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5997.5	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=CC(OC2=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2O)=C1O	6030.1	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2O)=C1O	5991.0	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O)=C2O[Si](C)(C)C(C)(C)C)=C1O	6013.1	Semi standard non polar	33892256
Isochesnatin,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)=CC(OC2=C(C(=O)O)C=C(O)C(O)=C2O)=C1O[Si](C)(C)C(C)(C)C	6004.6	Semi standard non polar	33892256
Isochesnatin,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=C1OC1=C(C(=O)O)C=C(O)C(O)=C1O	5982.8	Semi standard non polar	33892256
Isochesnatin,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(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O)C(O)C(O)C1O	5983.7	Semi standard non polar	33892256
Isochesnatin,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=C1OC1=C(C(=O)O)C=C(O)C(O)=C1O	5955.2	Semi standard non polar	33892256
Isochesnatin,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=C1OC1=C(C(=O)O)C=C(O)C(O)=C1O	5984.7	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5974.4	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C(O)=C3)=CC(O)=C2O[Si](C)(C)C(C)(C)C)C(O)=C1O	6003.5	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #34	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=C1OC1=C(C(=O)O)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C1O	5963.5	Semi standard non polar	33892256
Isochesnatin,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=C1OC1=C(C(=O)O)C=C(O)C(O)=C1O[Si](C)(C)C(C)(C)C	5995.7	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O)C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C(O)=C3)=CC(O)=C2O)=C1O[Si](C)(C)C(C)(C)C	5995.4	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C(O)=C3)=CC(O)=C2O)C(O[Si](C)(C)C(C)(C)C)=C1O	6047.9	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=CC(O)=C1O	5979.4	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC(C(=O)O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)=C2)=CC(O)=C1O	5997.6	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(O)C(O)=C4O)=C3)C=C2O)C(O)C(O)C1O	6000.0	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC(C(=O)O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)=C2)=CC(O)=C1O	5973.5	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC(C(=O)O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O)=C1O	5999.3	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C(O)=C3)=CC(O)=C2O)C(O)=C1O[Si](C)(C)C(C)(C)C	6007.0	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=CC(O)=C1O	5963.1	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O)C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)=C3)=CC(O)=C2O)=C1O	5970.9	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O)C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)=C3)=CC(O)=C2O)=C1O	5946.4	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O)C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(O)=C2O)=C1O	5969.9	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=CC(O)=C1O	5998.6	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)=C3)=CC(O)=C2O)C(O)=C1O	6009.5	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)=C3)=CC(O)=C2O)C(O)=C1O	5984.1	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C4O)=C3)C=C2O)C(O)C(O)C1O	6011.8	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #50	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=C(OC2=CC(C(=O)OCC3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(O)=C2O)C(O)=C1O	6007.8	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #51	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)=C2)=CC(O)=C1O	5993.3	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)=C2)=CC(O)=C1O	5971.1	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #53	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC(C(=O)OCC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O)=C1O	6000.5	Semi standard non polar	33892256
Isochesnatin,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(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O)C(O[Si](C)(C)C(C)(C)C)C1O	6022.1	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #55	CC(C)(C)[Si](C)(C)OC1C(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	6048.3	Semi standard non polar	33892256
Isochesnatin,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(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O)C(O)C1O[Si](C)(C)C(C)(C)C	6007.2	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C4O)=C3)C=C2O)C(O)C(O)C1O	5965.9	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O)=C4O[Si](C)(C)C(C)(C)C)=C3)C=C2O)C(O)C(O)C1O	5998.3	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	6034.4	Semi standard non polar	33892256
Isochesnatin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C3)C=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	6001.3	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 - Isochesnatin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-4912024000-91668549ec383424c953	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochesnatin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochesnatin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochesnatin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochesnatin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochesnatin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochesnatin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochesnatin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochesnatin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochesnatin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochesnatin GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochesnatin GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochesnatin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochesnatin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochesnatin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochesnatin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochesnatin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochesnatin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochesnatin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochesnatin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochesnatin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochesnatin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochesnatin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochesnatin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isochesnatin 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 - Isochesnatin 10V, Positive-QTOF	splash10-00bi-0314916000-d91bf7a59df936c3b825	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochesnatin 20V, Positive-QTOF	splash10-004r-0512901000-1360fd16c474f6843c1c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochesnatin 40V, Positive-QTOF	splash10-00n3-0932400000-6e5edaa1ca1a6e583df7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochesnatin 10V, Negative-QTOF	splash10-002r-1412769000-f89aa81511b2d1d9c6f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochesnatin 20V, Negative-QTOF	splash10-004i-1732931000-7f6743a22dcec1b2decd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochesnatin 40V, Negative-QTOF	splash10-0550-3903100000-e86b3b04ecf19312d9f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochesnatin 10V, Negative-QTOF	splash10-000l-0097004000-9241490ec5c1872bc340	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochesnatin 20V, Negative-QTOF	splash10-00my-1594232000-df04add90815b6d61907	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochesnatin 40V, Negative-QTOF	splash10-00p0-3693620000-5197e6068567cb04b7f9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochesnatin 10V, Positive-QTOF	splash10-06y2-0902605000-fa0796e17098d92cf113	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochesnatin 20V, Positive-QTOF	splash10-0a4i-0401901000-6c5e8d2e64aafbe5e33a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochesnatin 40V, Positive-QTOF	splash10-0570-6902412000-1537a543d8780feefc40	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018808

KNApSAcK ID

C00050887

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

14057203

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1875621

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 Isochesnatin (HMDB0039266)

MOL for HMDB0039266 (Isochesnatin)

3D MOL for HMDB0039266 (Isochesnatin)

3D SDF for HMDB0039266 (Isochesnatin)

3D-SDF for HMDB0039266 (Isochesnatin)

PDB for HMDB0039266 (Isochesnatin)

3D PDB for HMDB0039266 (Isochesnatin)

SMILES for HMDB0039266 (Isochesnatin)

INCHI for HMDB0039266 (Isochesnatin)

Structure for HMDB0039266 (Isochesnatin)

3D Structure for HMDB0039266 (Isochesnatin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra