Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:24:11 UTC

Update Date

2022-03-07 02:56:45 UTC

HMDB ID

HMDB0040814

Secondary Accession Numbers

HMDB40814

Metabolite Identification

Common Name

Isosyringinoside

Description

Isosyringinoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Isosyringinoside has been detected, but not quantified in, herbs and spices. This could make isosyringinoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isosyringinoside.

Structure

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


  Mrv0541 05061312092D          

 37 39  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    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
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    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    3.7125    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
   -2.1434    7.0125    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
   -2.8579    7.4250    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
   -3.5724    7.0125    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
   -3.5724    6.1875    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
   -0.7145    2.0625    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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    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
   -3.5724   -0.4125    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
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    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
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  2  0  0  0  0
 21 12  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24  8  1  0  0  0  0
 25  9  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32  1  1  0  0  0  0
 32 11  1  0  0  0  0
 33  2  1  0  0  0  0
 33 12  1  0  0  0  0
 34  5  1  0  0  0  0
 34 22  1  0  0  0  0
 35 13  1  0  0  0  0
 35 22  1  0  0  0  0
 36 14  1  0  0  0  0
 36 23  1  0  0  0  0
 37 21  1  0  0  0  0
 37 23  1  0  0  0  0
M  END

HMDB0040814
     RDKit          3D
Isosyringinoside
 71 73  0  0  0  0  0  0  0  0999 V2000
   -0.5440   -1.0184    2.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947   -0.7190    1.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    0.3906    0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599    1.1965    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790    2.2877    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    3.1610    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072    2.9046    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269    1.6410    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.2651    0.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399    0.0649    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8752    0.1682    0.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7548    0.0745   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1477   -0.1474    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1042   -0.2525   -0.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5274   -1.0857   -1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6512   -1.8984   -1.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3304   -1.9265   -0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.6296    0.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937   -0.9397   -0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -1.6549   -0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137    2.5442   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195    1.7782   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637    2.0814   -1.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475    3.2073   -2.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292    0.6746   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317   -0.1155   -0.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701    0.0147    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6004    0.3133   -0.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7935   -0.7103   -1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8137   -0.2766   -2.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3964    0.8655   -3.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3119   -1.9701   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5681   -3.0913   -1.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2645   -1.7859    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2513   -0.9141    1.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777   -1.2599    1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9942   -2.2995    0.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155   -1.2274    2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -0.1344    3.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -1.8780    3.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027    0.9706    1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435    4.2228   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107    3.7003    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    0.7818    0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3476    1.6212    2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339   -0.2686    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8634    0.9819   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3843    0.5937    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0898   -1.1462    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4584    0.6304   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2555   -0.7552   -2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7009   -2.6252   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084   -2.6588   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5454   -2.0963    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0562   -0.4729   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2586   -2.0656    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034    3.4054   -1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709    3.4023   -3.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226    4.0933   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300    3.0389   -3.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5427    0.8857    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8473   -0.8978   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0296   -1.0509   -3.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7887   -0.0024   -1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5860    1.6350   -2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3661   -2.1580   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5776   -3.6962   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.7796    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9919   -0.2926    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8982   -1.1025    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474   -2.5926    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  5 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 25  3  1  0
 36 27  1  0
 19 10  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
 10 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 27 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
 36 70  1  0
 37 71  1  0
M  END


  Mrv0541 05061312092D          

 37 39  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    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
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    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    3.7125    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
   -2.1434    7.0125    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
   -2.8579    7.4250    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
   -3.5724    7.0125    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
   -3.5724    6.1875    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
   -0.7145    2.0625    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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    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
   -3.5724   -0.4125    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
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    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
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  2  0  0  0  0
 21 12  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24  8  1  0  0  0  0
 25  9  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32  1  1  0  0  0  0
 32 11  1  0  0  0  0
 33  2  1  0  0  0  0
 33 12  1  0  0  0  0
 34  5  1  0  0  0  0
 34 22  1  0  0  0  0
 35 13  1  0  0  0  0
 35 22  1  0  0  0  0
 36 14  1  0  0  0  0
 36 23  1  0  0  0  0
 37 21  1  0  0  0  0
 37 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040814

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C/COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O14/c1-32-11-6-10(4-3-5-34-22-19(30)17(28)15(26)13(8-24)35-22)7-12(33-2)21(11)37-23-20(31)18(29)16(27)14(9-25)36-23/h3-4,6-7,13-20,22-31H,5,8-9H2,1-2H3/b4-3-

> <INCHI_KEY>
RYVGCUJETSKZDU-ARJAWSKDSA-N

> <FORMULA>
C23H34O14

> <MOLECULAR_WEIGHT>
534.5077

> <EXACT_MASS>
534.194855796

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
52.40730354388569

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2Z)-3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-2.8419998700000013

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.42587295082776

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.904142841587237

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835511361624

> <JCHEM_POLAR_SURFACE_AREA>
217.21999999999994

> <JCHEM_REFRACTIVITY>
122.65749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2Z)-3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040814
     RDKit          3D
Isosyringinoside
 71 73  0  0  0  0  0  0  0  0999 V2000
   -0.5440   -1.0184    2.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947   -0.7190    1.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    0.3906    0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599    1.1965    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790    2.2877    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    3.1610    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072    2.9046    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269    1.6410    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.2651    0.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399    0.0649    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8752    0.1682    0.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7548    0.0745   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1477   -0.1474    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1042   -0.2525   -0.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5274   -1.0857   -1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6512   -1.8984   -1.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3304   -1.9265   -0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.6296    0.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937   -0.9397   -0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -1.6549   -0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137    2.5442   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195    1.7782   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637    2.0814   -1.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475    3.2073   -2.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292    0.6746   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317   -0.1155   -0.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701    0.0147    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6004    0.3133   -0.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7935   -0.7103   -1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8137   -0.2766   -2.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3964    0.8655   -3.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3119   -1.9701   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5681   -3.0913   -1.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2645   -1.7859    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2513   -0.9141    1.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777   -1.2599    1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9942   -2.2995    0.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155   -1.2274    2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -0.1344    3.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -1.8780    3.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027    0.9706    1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435    4.2228   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107    3.7003    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    0.7818    0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3476    1.6212    2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339   -0.2686    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8634    0.9819   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3843    0.5937    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0898   -1.1462    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4584    0.6304   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2555   -0.7552   -2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7009   -2.6252   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084   -2.6588   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5454   -2.0963    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0562   -0.4729   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2586   -2.0656    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034    3.4054   -1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709    3.4023   -3.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226    4.0933   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300    3.0389   -3.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5427    0.8857    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8473   -0.8978   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0296   -1.0509   -3.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7887   -0.0024   -1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5860    1.6350   -2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3661   -2.1580   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5776   -3.6962   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.7796    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9919   -0.2926    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8982   -1.1025    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474   -2.5926    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  5 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 25  3  1  0
 36 27  1  0
 19 10  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
 10 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 27 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
 36 70  1  0
 37 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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   1.540   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   0.000   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      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.667  15.400   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.335  15.400   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -8.002  13.860   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -8.002  10.780   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.001  11.550   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      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   32                                                            
CONECT    2   33                                                            
CONECT    3    4    5                                                       
CONECT    4    3   10                                                       
CONECT    5    3   34                                                       
CONECT    6   10   11                                                       
CONECT    7   10   12                                                       
CONECT    8   13   24                                                       
CONECT    9   14   25                                                       
CONECT   10    4    6    7                                                  
CONECT   11    6   21   32                                                  
CONECT   12    7   21   33                                                  
CONECT   13    8   15   35                                                  
CONECT   14    9   16   36                                                  
CONECT   15   13   17   26                                                  
CONECT   16   14   18   27                                                  
CONECT   17   15   19   28                                                  
CONECT   18   16   20   29                                                  
CONECT   19   17   22   30                                                  
CONECT   20   18   23   31                                                  
CONECT   21   11   12   37                                                  
CONECT   22   19   34   35                                                  
CONECT   23   20   36   37                                                  
CONECT   24    8                                                            
CONECT   25    9                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32    1   11                                                       
CONECT   33    2   12                                                       
CONECT   34    5   22                                                       
CONECT   35   13   22                                                       
CONECT   36   14   23                                                       
CONECT   37   21   23                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

COMPND    HMDB0040814
HETATM    1  C1  UNL     1      -0.544  -1.018   2.739  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.495  -0.719   1.752  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.290   0.391   0.948  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.160   1.196   1.115  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.079   2.288   0.348  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.201   3.161   0.284  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.407   2.905   0.612  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.927   1.641   1.116  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.944   1.265   0.171  1.00  0.00           O  
HETATM   10  C8  UNL     1       4.540   0.065   0.517  1.00  0.00           C  
HETATM   11  O3  UNL     1       5.875   0.168   0.813  1.00  0.00           O  
HETATM   12  C9  UNL     1       6.755   0.074  -0.210  1.00  0.00           C  
HETATM   13  C10 UNL     1       8.148  -0.147   0.403  1.00  0.00           C  
HETATM   14  O4  UNL     1       9.104  -0.253  -0.607  1.00  0.00           O  
HETATM   15  C11 UNL     1       6.527  -1.086  -1.146  1.00  0.00           C  
HETATM   16  O5  UNL     1       7.651  -1.898  -1.287  1.00  0.00           O  
HETATM   17  C12 UNL     1       5.330  -1.926  -0.678  1.00  0.00           C  
HETATM   18  O6  UNL     1       5.598  -2.630   0.465  1.00  0.00           O  
HETATM   19  C13 UNL     1       4.194  -0.940  -0.533  1.00  0.00           C  
HETATM   20  O7  UNL     1       3.054  -1.655  -0.170  1.00  0.00           O  
HETATM   21  C14 UNL     1      -0.914   2.544  -0.630  1.00  0.00           C  
HETATM   22  C15 UNL     1      -2.020   1.778  -0.810  1.00  0.00           C  
HETATM   23  O8  UNL     1      -2.964   2.081  -1.792  1.00  0.00           O  
HETATM   24  C16 UNL     1      -2.747   3.207  -2.601  1.00  0.00           C  
HETATM   25  C17 UNL     1      -2.229   0.675  -0.016  1.00  0.00           C  
HETATM   26  O9  UNL     1      -3.332  -0.115  -0.175  1.00  0.00           O  
HETATM   27  C18 UNL     1      -4.570   0.015   0.453  1.00  0.00           C  
HETATM   28  O10 UNL     1      -5.600   0.313  -0.437  1.00  0.00           O  
HETATM   29  C19 UNL     1      -5.793  -0.710  -1.363  1.00  0.00           C  
HETATM   30  C20 UNL     1      -6.814  -0.277  -2.391  1.00  0.00           C  
HETATM   31  O11 UNL     1      -6.396   0.865  -3.077  1.00  0.00           O  
HETATM   32  C21 UNL     1      -6.312  -1.970  -0.695  1.00  0.00           C  
HETATM   33  O12 UNL     1      -5.568  -3.091  -1.035  1.00  0.00           O  
HETATM   34  C22 UNL     1      -6.264  -1.786   0.810  1.00  0.00           C  
HETATM   35  O13 UNL     1      -7.251  -0.914   1.201  1.00  0.00           O  
HETATM   36  C23 UNL     1      -4.878  -1.260   1.197  1.00  0.00           C  
HETATM   37  O14 UNL     1      -3.994  -2.299   0.834  1.00  0.00           O  
HETATM   38  H1  UNL     1       0.416  -1.227   2.224  1.00  0.00           H  
HETATM   39  H2  UNL     1      -0.365  -0.134   3.414  1.00  0.00           H  
HETATM   40  H3  UNL     1      -0.893  -1.878   3.352  1.00  0.00           H  
HETATM   41  H4  UNL     1       0.503   0.971   1.926  1.00  0.00           H  
HETATM   42  H5  UNL     1       1.043   4.223  -0.089  1.00  0.00           H  
HETATM   43  H6  UNL     1       3.211   3.700   0.526  1.00  0.00           H  
HETATM   44  H7  UNL     1       2.216   0.782   0.939  1.00  0.00           H  
HETATM   45  H8  UNL     1       3.348   1.621   2.109  1.00  0.00           H  
HETATM   46  H9  UNL     1       4.034  -0.269   1.463  1.00  0.00           H  
HETATM   47  H10 UNL     1       6.863   0.982  -0.841  1.00  0.00           H  
HETATM   48  H11 UNL     1       8.384   0.594   1.166  1.00  0.00           H  
HETATM   49  H12 UNL     1       8.090  -1.146   0.891  1.00  0.00           H  
HETATM   50  H13 UNL     1       9.458   0.630  -0.859  1.00  0.00           H  
HETATM   51  H14 UNL     1       6.255  -0.755  -2.177  1.00  0.00           H  
HETATM   52  H15 UNL     1       7.701  -2.625  -0.638  1.00  0.00           H  
HETATM   53  H16 UNL     1       5.108  -2.659  -1.493  1.00  0.00           H  
HETATM   54  H17 UNL     1       5.545  -2.096   1.296  1.00  0.00           H  
HETATM   55  H18 UNL     1       4.056  -0.473  -1.530  1.00  0.00           H  
HETATM   56  H19 UNL     1       3.259  -2.066   0.723  1.00  0.00           H  
HETATM   57  H20 UNL     1      -0.803   3.405  -1.292  1.00  0.00           H  
HETATM   58  H21 UNL     1      -3.571   3.402  -3.306  1.00  0.00           H  
HETATM   59  H22 UNL     1      -2.623   4.093  -1.943  1.00  0.00           H  
HETATM   60  H23 UNL     1      -1.830   3.039  -3.192  1.00  0.00           H  
HETATM   61  H24 UNL     1      -4.543   0.886   1.163  1.00  0.00           H  
HETATM   62  H25 UNL     1      -4.847  -0.898  -1.879  1.00  0.00           H  
HETATM   63  H26 UNL     1      -7.030  -1.051  -3.131  1.00  0.00           H  
HETATM   64  H27 UNL     1      -7.789  -0.002  -1.906  1.00  0.00           H  
HETATM   65  H28 UNL     1      -6.586   1.635  -2.470  1.00  0.00           H  
HETATM   66  H29 UNL     1      -7.366  -2.158  -0.976  1.00  0.00           H  
HETATM   67  H30 UNL     1      -5.578  -3.696  -0.251  1.00  0.00           H  
HETATM   68  H31 UNL     1      -6.430  -2.780   1.263  1.00  0.00           H  
HETATM   69  H32 UNL     1      -6.992  -0.293   1.918  1.00  0.00           H  
HETATM   70  H33 UNL     1      -4.898  -1.103   2.275  1.00  0.00           H  
HETATM   71  H34 UNL     1      -3.547  -2.593   1.678  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   41
CONECT    5    6   21   21
CONECT    6    7    7   42
CONECT    7    8   43
CONECT    8    9   44   45
CONECT    9   10
CONECT   10   11   19   46
CONECT   11   12
CONECT   12   13   15   47
CONECT   13   14   48   49
CONECT   14   50
CONECT   15   16   17   51
CONECT   16   52
CONECT   17   18   19   53
CONECT   18   54
CONECT   19   20   55
CONECT   20   56
CONECT   21   22   57
CONECT   22   23   25   25
CONECT   23   24
CONECT   24   58   59   60
CONECT   25   26
CONECT   26   27
CONECT   27   28   36   61
CONECT   28   29
CONECT   29   30   32   62
CONECT   30   31   63   64
CONECT   31   65
CONECT   32   33   34   66
CONECT   33   67
CONECT   34   35   36   68
CONECT   35   69
CONECT   36   37   70
CONECT   37   71
END

HMDB0040814
     RDKit          3D
Isosyringinoside
 71 73  0  0  0  0  0  0  0  0999 V2000
   -0.5440   -1.0184    2.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947   -0.7190    1.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    0.3906    0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599    1.1965    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790    2.2877    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    3.1610    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072    2.9046    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269    1.6410    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.2651    0.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399    0.0649    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8752    0.1682    0.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7548    0.0745   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1477   -0.1474    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1042   -0.2525   -0.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5274   -1.0857   -1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6512   -1.8984   -1.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3304   -1.9265   -0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.6296    0.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937   -0.9397   -0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -1.6549   -0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137    2.5442   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195    1.7782   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637    2.0814   -1.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475    3.2073   -2.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292    0.6746   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317   -0.1155   -0.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701    0.0147    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6004    0.3133   -0.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7935   -0.7103   -1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8137   -0.2766   -2.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3964    0.8655   -3.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3119   -1.9701   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5681   -3.0913   -1.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2645   -1.7859    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2513   -0.9141    1.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777   -1.2599    1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9942   -2.2995    0.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155   -1.2274    2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -0.1344    3.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -1.8780    3.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027    0.9706    1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435    4.2228   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107    3.7003    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    0.7818    0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3476    1.6212    2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339   -0.2686    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8634    0.9819   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3843    0.5937    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0898   -1.1462    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4584    0.6304   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2555   -0.7552   -2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7009   -2.6252   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084   -2.6588   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5454   -2.0963    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0562   -0.4729   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2586   -2.0656    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034    3.4054   -1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709    3.4023   -3.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226    4.0933   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300    3.0389   -3.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5427    0.8857    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8473   -0.8978   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0296   -1.0509   -3.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7887   -0.0024   -1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5860    1.6350   -2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3661   -2.1580   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5776   -3.6962   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.7796    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9919   -0.2926    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8982   -1.1025    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474   -2.5926    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  5 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 25  3  1  0
 36 27  1  0
 19 10  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
 10 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 27 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
 36 70  1  0
 37 71  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₃₄O₁₄

Average Molecular Weight

534.5077

Monoisotopic Molecular Weight

534.194855796

IUPAC Name

2-{[(2Z)-3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[(2Z)-3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

152686-85-6

SMILES

COC1=CC(\C=C/COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C23H34O14/c1-32-11-6-10(4-3-5-34-22-19(30)17(28)15(26)13(8-24)35-22)7-12(33-2)21(11)37-23-20(31)18(29)16(27)14(9-25)36-23/h3-4,6-7,13-20,22-31H,5,8-9H2,1-2H3/b4-3-

InChI Key

RYVGCUJETSKZDU-ARJAWSKDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Phenolic glycoside
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
M-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Phenol ether
Methoxybenzene
Styrene
Anisole
Alkyl aryl ether
Monocyclic benzene moiety
Oxane
Benzenoid
Monosaccharide
Fatty acyl
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Polyol
Primary alcohol
Alcohol
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040814)
Cytoplasm (HMDB: HMDB0040814)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040814)

Source

Exogenous

Food

Food (HMDB: HMDB0040814)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040814)

Not Available

Nutrient (HMDB: HMDB0040814)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	197 - 201 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.01 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-2.8	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	217.22 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	122.66 m³·mol⁻¹	ChemAxon
Polarizability	52.41 Å³	ChemAxon
Number of Rings	3	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]+	222.957	31661259
DarkChem	[M-H]-	212.86	31661259
DeepCCS	[M+H]+	215.41	30932474
DeepCCS	[M-H]-	213.052	30932474
DeepCCS	[M-2H]-	245.937	30932474
DeepCCS	[M+Na]+	221.503	30932474
AllCCS	[M+H]+	222.3	32859911
AllCCS	[M+H-H2O]+	220.8	32859911
AllCCS	[M+NH4]+	223.7	32859911
AllCCS	[M+Na]+	224.1	32859911
AllCCS	[M-H]-	215.1	32859911
AllCCS	[M+Na-2H]-	216.8	32859911
AllCCS	[M+HCOO]-	218.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isosyringinoside	COC1=CC(\C=C/COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4374.5	Standard polar	33892256
Isosyringinoside	COC1=CC(\C=C/COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4477.7	Standard non polar	33892256
Isosyringinoside	COC1=CC(\C=C/COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4529.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isosyringinoside,1TMS,isomer #1	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4495.3	Semi standard non polar	33892256
Isosyringinoside,1TMS,isomer #2	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4500.0	Semi standard non polar	33892256
Isosyringinoside,1TMS,isomer #3	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4462.0	Semi standard non polar	33892256
Isosyringinoside,1TMS,isomer #4	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4496.1	Semi standard non polar	33892256
Isosyringinoside,1TMS,isomer #5	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4493.4	Semi standard non polar	33892256
Isosyringinoside,1TMS,isomer #6	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4505.5	Semi standard non polar	33892256
Isosyringinoside,1TMS,isomer #7	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4470.4	Semi standard non polar	33892256
Isosyringinoside,1TMS,isomer #8	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4508.6	Semi standard non polar	33892256
Isosyringinoside,2TMS,isomer #1	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4432.1	Semi standard non polar	33892256
Isosyringinoside,2TMS,isomer #10	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4407.8	Semi standard non polar	33892256
Isosyringinoside,2TMS,isomer #11	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4425.1	Semi standard non polar	33892256
Isosyringinoside,2TMS,isomer #12	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4387.0	Semi standard non polar	33892256
Isosyringinoside,2TMS,isomer #13	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4438.4	Semi standard non polar	33892256
Isosyringinoside,2TMS,isomer #14	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4436.3	Semi standard non polar	33892256
Isosyringinoside,2TMS,isomer #15	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4367.4	Semi standard non polar	33892256
Isosyringinoside,2TMS,isomer #16	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4385.6	Semi standard non polar	33892256
Isosyringinoside,2TMS,isomer #17	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4353.8	Semi standard non polar	33892256
Isosyringinoside,2TMS,isomer #18	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4394.0	Semi standard non polar	33892256
Isosyringinoside,2TMS,isomer #19	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4417.7	Semi standard non polar	33892256
Isosyringinoside,2TMS,isomer #2	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4384.8	Semi standard non polar	33892256
Isosyringinoside,2TMS,isomer #20	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4434.3	Semi standard non polar	33892256
Isosyringinoside,2TMS,isomer #21	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4395.9	Semi standard non polar	33892256
Isosyringinoside,2TMS,isomer #22	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4452.4	Semi standard non polar	33892256
Isosyringinoside,2TMS,isomer #23	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4427.4	Semi standard non polar	33892256
Isosyringinoside,2TMS,isomer #24	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4390.4	Semi standard non polar	33892256
Isosyringinoside,2TMS,isomer #25	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4442.5	Semi standard non polar	33892256
Isosyringinoside,2TMS,isomer #26	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4419.7	Semi standard non polar	33892256
Isosyringinoside,2TMS,isomer #27	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4436.4	Semi standard non polar	33892256
Isosyringinoside,2TMS,isomer #28	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4439.4	Semi standard non polar	33892256
Isosyringinoside,2TMS,isomer #3	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4439.5	Semi standard non polar	33892256
Isosyringinoside,2TMS,isomer #4	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4402.6	Semi standard non polar	33892256
Isosyringinoside,2TMS,isomer #5	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4412.4	Semi standard non polar	33892256
Isosyringinoside,2TMS,isomer #6	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4377.4	Semi standard non polar	33892256
Isosyringinoside,2TMS,isomer #7	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4429.6	Semi standard non polar	33892256
Isosyringinoside,2TMS,isomer #8	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4414.5	Semi standard non polar	33892256
Isosyringinoside,2TMS,isomer #9	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4430.7	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #1	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4332.9	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #10	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4287.1	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #11	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4322.6	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #12	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4356.6	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #13	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4385.1	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #14	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4336.6	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #15	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4393.4	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #16	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4349.7	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #17	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4304.1	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #18	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4364.5	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #19	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4320.9	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #2	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4380.6	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #20	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4343.1	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #21	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4354.4	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #22	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4392.8	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #23	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4313.2	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #24	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4356.8	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #25	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4301.6	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #26	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4354.5	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #27	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4335.2	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #28	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4377.9	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #29	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4329.2	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #3	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4352.5	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #30	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4377.8	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #31	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4370.3	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #32	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4328.5	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #33	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4381.8	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #34	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4356.6	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #35	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4378.9	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #36	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4385.8	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #37	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4336.2	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #38	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4379.5	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #39	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4326.6	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #4	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4378.1	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #40	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4379.3	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #41	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4315.9	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #42	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4286.4	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #43	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4326.4	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #44	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4298.7	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #45	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4323.6	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #46	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4333.2	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #47	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4367.5	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #48	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4322.9	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #49	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4383.5	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #5	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4333.1	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #50	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4351.2	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #51	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4373.6	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #52	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4389.3	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #53	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4332.8	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #54	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4387.3	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #55	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4358.4	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #56	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4404.2	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #6	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4384.4	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #7	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4350.2	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #8	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4291.5	Semi standard non polar	33892256
Isosyringinoside,3TMS,isomer #9	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4322.9	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #1	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4306.2	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #10	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4252.8	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #11	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4208.7	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #12	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4274.2	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #13	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4229.7	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #14	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4263.9	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #15	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4248.5	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #16	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4227.6	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #17	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4248.9	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #18	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4194.7	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #19	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4257.9	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #2	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4212.1	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #20	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4183.1	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #21	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4145.5	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #22	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4210.7	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #23	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4163.4	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #24	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4194.1	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #25	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4176.1	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #26	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4254.2	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #27	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4211.2	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #28	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4276.3	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #29	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4235.2	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #3	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4229.1	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #30	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4268.5	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #31	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4254.3	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #32	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4217.7	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #33	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4282.7	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #34	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4236.9	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #35	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4251.9	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #36	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4235.3	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #37	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4263.2	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #38	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4204.6	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #39	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4269.2	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #4	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4177.1	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #40	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4208.2	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #41	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4167.6	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #42	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4236.6	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #43	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4192.5	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #44	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4220.4	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #45	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4202.9	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #46	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4240.2	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #47	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4194.3	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #48	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4263.9	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #49	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4221.4	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #5	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4238.8	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #50	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4252.8	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #51	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4233.8	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #52	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4237.0	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #53	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4298.0	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #54	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4262.5	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #55	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4275.3	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #56	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4220.4	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #57	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4174.4	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #58	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4249.3	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #59	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4201.3	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #6	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4267.8	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #60	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4234.2	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #61	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4217.5	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #62	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4171.3	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #63	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4233.6	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #64	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4193.9	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #65	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4205.0	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #66	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4225.8	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #67	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4291.5	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #68	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4252.2	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #69	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4271.2	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #7	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4286.6	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #70	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4312.7	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #8	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4233.0	Semi standard non polar	33892256
Isosyringinoside,4TMS,isomer #9	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4294.9	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #1	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4201.0	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #10	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4109.2	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #11	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4176.0	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #12	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4142.0	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #13	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4204.3	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #14	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4150.8	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #15	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4183.1	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #16	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4167.0	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #17	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4141.9	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #18	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4203.0	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #19	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4162.0	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #2	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4207.4	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #20	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4162.6	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #21	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4132.4	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #22	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4098.4	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #23	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4157.6	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #24	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4105.5	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #25	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4137.0	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #26	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4121.1	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #27	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4082.4	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #28	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4140.5	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #29	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4097.3	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #3	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4161.0	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #30	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4096.9	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #31	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4134.5	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #32	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4196.3	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #33	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4155.8	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #34	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4157.7	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #35	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4211.1	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #36	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4139.1	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #37	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4099.1	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #38	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4161.8	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #39	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4118.8	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #4	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4215.2	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #40	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4146.9	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #41	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4130.4	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #42	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4093.3	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #43	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4151.9	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #44	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4117.4	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #45	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4125.0	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #46	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4118.3	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #47	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4175.7	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #48	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4141.9	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #49	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4152.2	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #5	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4121.9	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #50	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4219.5	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #51	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4104.1	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #52	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4160.0	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #53	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4125.3	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #54	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4129.8	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #55	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4155.3	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #56	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4204.7	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #6	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4088.7	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #7	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4142.9	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #8	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4092.9	Semi standard non polar	33892256
Isosyringinoside,5TMS,isomer #9	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4124.0	Semi standard non polar	33892256
Isosyringinoside,1TBDMS,isomer #1	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4715.3	Semi standard non polar	33892256
Isosyringinoside,1TBDMS,isomer #2	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4750.4	Semi standard non polar	33892256
Isosyringinoside,1TBDMS,isomer #3	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4711.1	Semi standard non polar	33892256
Isosyringinoside,1TBDMS,isomer #4	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4734.9	Semi standard non polar	33892256
Isosyringinoside,1TBDMS,isomer #5	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4716.3	Semi standard non polar	33892256
Isosyringinoside,1TBDMS,isomer #6	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4755.3	Semi standard non polar	33892256
Isosyringinoside,1TBDMS,isomer #7	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4722.9	Semi standard non polar	33892256
Isosyringinoside,1TBDMS,isomer #8	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4756.6	Semi standard non polar	33892256
Isosyringinoside,2TBDMS,isomer #1	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4827.9	Semi standard non polar	33892256
Isosyringinoside,2TBDMS,isomer #10	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4812.9	Semi standard non polar	33892256
Isosyringinoside,2TBDMS,isomer #11	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4835.3	Semi standard non polar	33892256
Isosyringinoside,2TBDMS,isomer #12	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4808.0	Semi standard non polar	33892256
Isosyringinoside,2TBDMS,isomer #13	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4838.6	Semi standard non polar	33892256
Isosyringinoside,2TBDMS,isomer #14	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4837.3	Semi standard non polar	33892256
Isosyringinoside,2TBDMS,isomer #15	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4769.7	Semi standard non polar	33892256
Isosyringinoside,2TBDMS,isomer #16	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4797.6	Semi standard non polar	33892256
Isosyringinoside,2TBDMS,isomer #17	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4775.4	Semi standard non polar	33892256
Isosyringinoside,2TBDMS,isomer #18	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4793.6	Semi standard non polar	33892256
Isosyringinoside,2TBDMS,isomer #19	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4793.0	Semi standard non polar	33892256
Isosyringinoside,2TBDMS,isomer #2	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4791.4	Semi standard non polar	33892256
Isosyringinoside,2TBDMS,isomer #20	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4821.1	Semi standard non polar	33892256
Isosyringinoside,2TBDMS,isomer #21	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4790.3	Semi standard non polar	33892256
Isosyringinoside,2TBDMS,isomer #22	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4826.1	Semi standard non polar	33892256
Isosyringinoside,2TBDMS,isomer #23	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4821.3	Semi standard non polar	33892256
Isosyringinoside,2TBDMS,isomer #24	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4802.2	Semi standard non polar	33892256
Isosyringinoside,2TBDMS,isomer #25	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4840.0	Semi standard non polar	33892256
Isosyringinoside,2TBDMS,isomer #26	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4821.9	Semi standard non polar	33892256
Isosyringinoside,2TBDMS,isomer #27	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4839.3	Semi standard non polar	33892256
Isosyringinoside,2TBDMS,isomer #28	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4846.6	Semi standard non polar	33892256
Isosyringinoside,2TBDMS,isomer #3	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4823.2	Semi standard non polar	33892256
Isosyringinoside,2TBDMS,isomer #4	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4798.3	Semi standard non polar	33892256
Isosyringinoside,2TBDMS,isomer #5	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4815.4	Semi standard non polar	33892256
Isosyringinoside,2TBDMS,isomer #6	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4780.2	Semi standard non polar	33892256
Isosyringinoside,2TBDMS,isomer #7	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4818.4	Semi standard non polar	33892256
Isosyringinoside,2TBDMS,isomer #8	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4811.3	Semi standard non polar	33892256
Isosyringinoside,2TBDMS,isomer #9	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4826.3	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #1	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4924.2	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #10	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4883.3	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #11	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4893.9	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #12	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4906.4	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #13	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4921.7	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #14	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4899.2	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #15	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4924.8	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #16	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4919.1	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #17	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4901.5	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #18	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4932.8	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #19	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4899.5	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #2	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4937.7	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #20	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4910.5	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #21	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4912.0	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #22	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4931.5	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #23	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4883.0	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #24	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4906.9	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #25	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4891.3	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #26	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4903.6	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #27	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4892.8	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #28	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4916.3	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #29	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4899.1	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #3	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4916.7	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #30	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4914.4	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #31	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4921.3	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #32	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4915.3	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #33	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4933.7	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #34	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4914.9	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #35	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4919.3	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #36	COC1=CC(/C=C\COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4924.7	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #37	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4901.6	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #38	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4925.2	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #39	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4908.0	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #4	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4925.1	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #40	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4922.1	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #41	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4888.0	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #42	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4882.2	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #43	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4894.2	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #44	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4892.3	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #45	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4894.6	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #46	COC1=CC(/C=C\COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4899.3	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #47	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4907.8	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #48	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4891.0	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #49	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4919.6	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #5	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4906.5	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #50	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4904.1	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #51	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4910.7	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #52	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4915.3	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #53	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4937.0	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #54	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4955.1	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #55	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4944.9	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #56	COC1=CC(/C=C\COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4935.2	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #6	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4928.8	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #7	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4935.0	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #8	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4882.8	Semi standard non polar	33892256
Isosyringinoside,3TBDMS,isomer #9	COC1=CC(/C=C\COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4903.8	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 - Isosyringinoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-06dl-3302980000-8e5d079467099e8f7e60	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosyringinoside GC-MS (2 TMS) - 70eV, Positive	splash10-03di-4602019000-e9939c447de0855c7b93	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosyringinoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosyringinoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosyringinoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosyringinoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosyringinoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosyringinoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosyringinoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosyringinoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosyringinoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosyringinoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosyringinoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosyringinoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosyringinoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosyringinoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosyringinoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosyringinoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosyringinoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosyringinoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosyringinoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosyringinoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosyringinoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosyringinoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosyringinoside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-13	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 - Isosyringinoside 10V, Positive-QTOF	splash10-0avr-0109050000-f1fff6c42e13d45aae33	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosyringinoside 20V, Positive-QTOF	splash10-0a4i-0449000000-0e6827e4f2fbff27b00a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosyringinoside 40V, Positive-QTOF	splash10-0a4i-2957210000-3ec37b119438c865d3e9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosyringinoside 10V, Negative-QTOF	splash10-0089-0316190000-9765da8d3d72623acc36	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosyringinoside 20V, Negative-QTOF	splash10-0hb9-2819040000-d07d2526efba96e7f92f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosyringinoside 40V, Negative-QTOF	splash10-0fi3-5945000000-d2d550327caa434b2095	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosyringinoside 10V, Negative-QTOF	splash10-001i-0101190000-ff047dc124a5b875a491	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosyringinoside 20V, Negative-QTOF	splash10-0a4i-9307430000-3fcd2a7e0b9e739e3339	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosyringinoside 40V, Negative-QTOF	splash10-0a4i-6229010000-88128e3dfee400b6d6d1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosyringinoside 10V, Positive-QTOF	splash10-074r-0129030000-932a5e1279c9b30bed19	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosyringinoside 20V, Positive-QTOF	splash10-0c00-0539520000-16227a1c4b4fc8d65abf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosyringinoside 40V, Positive-QTOF	splash10-066s-2924500000-bb03e00fd359b1bdd24d	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020630

KNApSAcK ID

Not Available

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

131752947

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Isosyringinoside (HMDB0040814)

MOL for HMDB0040814 (Isosyringinoside)

3D MOL for HMDB0040814 (Isosyringinoside)

3D SDF for HMDB0040814 (Isosyringinoside)

3D-SDF for HMDB0040814 (Isosyringinoside)

PDB for HMDB0040814 (Isosyringinoside)

3D PDB for HMDB0040814 (Isosyringinoside)

SMILES for HMDB0040814 (Isosyringinoside)

INCHI for HMDB0040814 (Isosyringinoside)

Structure for HMDB0040814 (Isosyringinoside)

3D Structure for HMDB0040814 (Isosyringinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra