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

2012-09-11 22:47:34 UTC

Update Date

2022-03-07 02:55:23 UTC

HMDB ID

HMDB0037541

Secondary Accession Numbers

HMDB37541

Metabolite Identification

Common Name

Patuletin 3-gentiobioside

Description

Patuletin 3-gentiobioside belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Patuletin 3-gentiobioside has been detected, but not quantified in, cauliflowers (Brassica oleracea var. botrytis) and green vegetables. This could make patuletin 3-gentiobioside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Patuletin 3-gentiobioside.

Structure

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


  Mrv0541 05061309502D          

 46 50  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
    4.2868    0.8250    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24  8  1  0  0  0  0
 25 11  1  0  0  0  0
 25 18  2  0  0  0  0
 26 19  1  0  0  0  0
 26 24  2  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29  6  1  0  0  0  0
 30  9  1  0  0  0  0
 31 10  1  0  0  0  0
 32 11  1  0  0  0  0
 33 16  1  0  0  0  0
 34 17  1  0  0  0  0
 35 18  1  0  0  0  0
 36 19  2  0  0  0  0
 37 20  1  0  0  0  0
 38 21  1  0  0  0  0
 39 22  1  0  0  0  0
 40 23  1  0  0  0  0
 41  1  1  0  0  0  0
 41 25  1  0  0  0  0
 42  7  1  0  0  0  0
 42 27  1  0  0  0  0
 43 12  1  0  0  0  0
 43 24  1  0  0  0  0
 44 13  1  0  0  0  0
 44 27  1  0  0  0  0
 45 14  1  0  0  0  0
 45 28  1  0  0  0  0
 46 26  1  0  0  0  0
 46 28  1  0  0  0  0
M  END

HMDB0037541
     RDKit          3D
Patuletin 3-gentiobioside
 78 82  0  0  0  0  0  0  0  0999 V2000
    4.6976    6.0984   -1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936    5.5311   -0.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141    4.1706    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992    3.7860    1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3869    4.7787    1.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8013    2.4641    1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0994    1.4965    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1823    0.2398    1.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -0.7543    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130   -2.0743    0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960   -2.1781    2.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062   -3.4102    2.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525   -4.5916    2.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907   -5.8047    2.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760   -4.4853    0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124   -5.6207    0.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   -3.2224    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -0.4657   -0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   -1.3805   -1.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061   -1.7759   -1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755   -0.8305   -1.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752   -0.9986   -1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -0.5650    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344   -0.5994    0.7990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106    0.2932    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921    1.2593    1.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7396    2.3010    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718    3.4599    1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3925    4.5625    0.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1664    1.8688    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7334    2.7701   -0.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3056    0.4915   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9447    0.5146   -1.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0719   -0.3560   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2518   -1.5353    0.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614   -2.4713   -1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -2.7082   -1.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484   -3.1296   -2.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419   -4.4561   -2.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497   -3.1431   -1.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950   -3.5489   -2.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    0.8985   -0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961    1.1986   -1.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020    1.8721   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2253    3.2085   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    3.5632   -1.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747    7.1730   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7527    5.9690   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5419    5.5531   -2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898    4.5710    2.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4209    2.1500    2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6258   -1.3022    2.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1606   -3.4982    3.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6018   -6.6456    2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926   -5.6374   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1441   -3.2240   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107   -1.7150    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545   -0.4482   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -1.1566    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832    0.4949    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3474    0.8654   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1841    2.5434   -0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397    3.6797    1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3275    3.1093    2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3031    4.6459    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6850    2.0007    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5160    2.3568   -1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0617   -0.0390    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8207   -0.3276   -1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441   -0.6916   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333   -1.7754    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191   -2.9563   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616   -2.5150   -2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960   -2.5747   -3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671   -4.9375   -2.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -3.9375   -0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301   -2.9795   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3373    4.5282   -1.8517 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 22 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 18 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 45  3  1  0
 44  7  1  0
 17 10  1  0
 40 20  1  0
 34 25  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  5 50  1  0
  6 51  1  0
 11 52  1  0
 12 53  1  0
 14 54  1  0
 16 55  1  0
 17 56  1  0
 20 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 25 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 41 77  1  0
 46 78  1  0
M  END


  Mrv0541 05061309502D          

 46 50  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
    4.2868    0.8250    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24  8  1  0  0  0  0
 25 11  1  0  0  0  0
 25 18  2  0  0  0  0
 26 19  1  0  0  0  0
 26 24  2  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29  6  1  0  0  0  0
 30  9  1  0  0  0  0
 31 10  1  0  0  0  0
 32 11  1  0  0  0  0
 33 16  1  0  0  0  0
 34 17  1  0  0  0  0
 35 18  1  0  0  0  0
 36 19  2  0  0  0  0
 37 20  1  0  0  0  0
 38 21  1  0  0  0  0
 39 22  1  0  0  0  0
 40 23  1  0  0  0  0
 41  1  1  0  0  0  0
 41 25  1  0  0  0  0
 42  7  1  0  0  0  0
 42 27  1  0  0  0  0
 43 12  1  0  0  0  0
 43 24  1  0  0  0  0
 44 13  1  0  0  0  0
 44 27  1  0  0  0  0
 45 14  1  0  0  0  0
 45 28  1  0  0  0  0
 46 26  1  0  0  0  0
 46 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037541

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C2=C(OC(C3=CC(O)=C(O)C=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C2=O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O18/c1-41-25-11(32)5-12-15(18(25)35)19(36)26(24(43-12)8-2-3-9(30)10(31)4-8)46-28-23(40)21(38)17(34)14(45-28)7-42-27-22(39)20(37)16(33)13(6-29)44-27/h2-5,13-14,16-17,20-23,27-35,37-40H,6-7H2,1H3

> <INCHI_KEY>
WRDDFOFFQDOVRV-UHFFFAOYSA-N

> <FORMULA>
C28H32O18

> <MOLECULAR_WEIGHT>
656.5429

> <EXACT_MASS>
656.15886422

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
61.63177530448411

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-2.073342207333333

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.530336273712088

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.950446443591996

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678613072130494

> <JCHEM_POLAR_SURFACE_AREA>
294.98

> <JCHEM_REFRACTIVITY>
148.152

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037541
     RDKit          3D
Patuletin 3-gentiobioside
 78 82  0  0  0  0  0  0  0  0999 V2000
    4.6976    6.0984   -1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936    5.5311   -0.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141    4.1706    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992    3.7860    1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3869    4.7787    1.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8013    2.4641    1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0994    1.4965    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1823    0.2398    1.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -0.7543    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130   -2.0743    0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960   -2.1781    2.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062   -3.4102    2.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525   -4.5916    2.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907   -5.8047    2.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760   -4.4853    0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124   -5.6207    0.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   -3.2224    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -0.4657   -0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   -1.3805   -1.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061   -1.7759   -1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755   -0.8305   -1.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752   -0.9986   -1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -0.5650    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344   -0.5994    0.7990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106    0.2932    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921    1.2593    1.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7396    2.3010    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718    3.4599    1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3925    4.5625    0.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1664    1.8688    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7334    2.7701   -0.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3056    0.4915   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9447    0.5146   -1.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0719   -0.3560   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2518   -1.5353    0.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614   -2.4713   -1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -2.7082   -1.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484   -3.1296   -2.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419   -4.4561   -2.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497   -3.1431   -1.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950   -3.5489   -2.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    0.8985   -0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961    1.1986   -1.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020    1.8721   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2253    3.2085   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    3.5632   -1.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747    7.1730   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7527    5.9690   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5419    5.5531   -2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898    4.5710    2.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4209    2.1500    2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6258   -1.3022    2.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1606   -3.4982    3.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6018   -6.6456    2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926   -5.6374   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1441   -3.2240   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107   -1.7150    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545   -0.4482   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -1.1566    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832    0.4949    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3474    0.8654   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1841    2.5434   -0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397    3.6797    1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3275    3.1093    2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3031    4.6459    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6850    2.0007    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5160    2.3568   -1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0617   -0.0390    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8207   -0.3276   -1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441   -0.6916   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333   -1.7754    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191   -2.9563   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616   -2.5150   -2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960   -2.5747   -3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671   -4.9375   -2.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -3.9375   -0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301   -2.9795   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3373    4.5282   -1.8517 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 22 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 18 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 45  3  1  0
 44  7  1  0
 17 10  1  0
 40 20  1  0
 34 25  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  5 50  1  0
  6 51  1  0
 11 52  1  0
 12 53  1  0
 14 54  1  0
 16 55  1  0
 17 56  1  0
 20 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 25 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 41 77  1  0
 46 78  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      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.001 -10.010   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       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   41                                                            
CONECT    2    3    8                                                       
CONECT    3    2    9                                                       
CONECT    4    8   10                                                       
CONECT    5   11   12                                                       
CONECT    6   13   29                                                       
CONECT    7   14   42                                                       
CONECT    8    2    4   24                                                  
CONECT    9    3   10   30                                                  
CONECT   10    4    9   31                                                  
CONECT   11    5   25   32                                                  
CONECT   12    5   15   43                                                  
CONECT   13    6   16   44                                                  
CONECT   14    7   17   45                                                  
CONECT   15   12   18   19                                                  
CONECT   16   13   20   33                                                  
CONECT   17   14   21   34                                                  
CONECT   18   15   25   35                                                  
CONECT   19   15   26   36                                                  
CONECT   20   16   22   37                                                  
CONECT   21   17   23   38                                                  
CONECT   22   20   27   39                                                  
CONECT   23   21   28   40                                                  
CONECT   24    8   26   43                                                  
CONECT   25   11   18   41                                                  
CONECT   26   19   24   46                                                  
CONECT   27   22   42   44                                                  
CONECT   28   23   45   46                                                  
CONECT   29    6                                                            
CONECT   30    9                                                            
CONECT   31   10                                                            
CONECT   32   11                                                            
CONECT   33   16                                                            
CONECT   34   17                                                            
CONECT   35   18                                                            
CONECT   36   19                                                            
CONECT   37   20                                                            
CONECT   38   21                                                            
CONECT   39   22                                                            
CONECT   40   23                                                            
CONECT   41    1   25                                                       
CONECT   42    7   27                                                       
CONECT   43   12   24                                                       
CONECT   44   13   27                                                       
CONECT   45   14   28                                                       
CONECT   46   26   28                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

COMPND    HMDB0037541
HETATM    1  C1  UNL     1       4.698   6.098  -1.125  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.794   5.531  -0.180  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.914   4.171   0.178  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.699   3.786   1.221  1.00  0.00           C  
HETATM    5  O2  UNL     1       5.387   4.779   1.933  1.00  0.00           O  
HETATM    6  C4  UNL     1       4.801   2.464   1.550  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.099   1.496   0.816  1.00  0.00           C  
HETATM    8  O3  UNL     1       4.182   0.240   1.110  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.544  -0.754   0.461  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.813  -2.074   0.995  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.396  -2.178   2.249  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.706  -3.410   2.763  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.453  -4.592   2.058  1.00  0.00           C  
HETATM   14  O4  UNL     1       4.791  -5.805   2.637  1.00  0.00           O  
HETATM   15  C11 UNL     1       3.876  -4.485   0.817  1.00  0.00           C  
HETATM   16  O5  UNL     1       3.612  -5.621   0.094  1.00  0.00           O  
HETATM   17  C12 UNL     1       3.560  -3.222   0.292  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.735  -0.466  -0.593  1.00  0.00           C  
HETATM   19  O6  UNL     1       2.037  -1.381  -1.311  1.00  0.00           O  
HETATM   20  C14 UNL     1       0.706  -1.776  -1.017  1.00  0.00           C  
HETATM   21  O7  UNL     1      -0.175  -0.831  -1.587  1.00  0.00           O  
HETATM   22  C15 UNL     1      -1.475  -0.999  -1.114  1.00  0.00           C  
HETATM   23  C16 UNL     1      -1.647  -0.565   0.295  1.00  0.00           C  
HETATM   24  O8  UNL     1      -2.934  -0.599   0.799  1.00  0.00           O  
HETATM   25  C17 UNL     1      -3.811   0.293   0.180  1.00  0.00           C  
HETATM   26  O9  UNL     1      -4.092   1.259   1.190  1.00  0.00           O  
HETATM   27  C18 UNL     1      -4.740   2.301   0.532  1.00  0.00           C  
HETATM   28  C19 UNL     1      -4.772   3.460   1.530  1.00  0.00           C  
HETATM   29  O10 UNL     1      -5.393   4.563   0.994  1.00  0.00           O  
HETATM   30  C20 UNL     1      -6.166   1.869   0.313  1.00  0.00           C  
HETATM   31  O11 UNL     1      -6.733   2.770  -0.584  1.00  0.00           O  
HETATM   32  C21 UNL     1      -6.306   0.492  -0.222  1.00  0.00           C  
HETATM   33  O12 UNL     1      -6.945   0.515  -1.485  1.00  0.00           O  
HETATM   34  C22 UNL     1      -5.072  -0.356  -0.219  1.00  0.00           C  
HETATM   35  O13 UNL     1      -5.252  -1.535   0.521  1.00  0.00           O  
HETATM   36  C23 UNL     1      -1.861  -2.471  -1.172  1.00  0.00           C  
HETATM   37  O14 UNL     1      -3.183  -2.708  -1.418  1.00  0.00           O  
HETATM   38  C24 UNL     1      -0.948  -3.130  -2.182  1.00  0.00           C  
HETATM   39  O15 UNL     1      -1.342  -4.456  -2.336  1.00  0.00           O  
HETATM   40  C25 UNL     1       0.450  -3.143  -1.530  1.00  0.00           C  
HETATM   41  O16 UNL     1       1.295  -3.549  -2.566  1.00  0.00           O  
HETATM   42  C26 UNL     1       2.626   0.898  -0.939  1.00  0.00           C  
HETATM   43  O17 UNL     1       1.896   1.199  -1.899  1.00  0.00           O  
HETATM   44  C27 UNL     1       3.302   1.872  -0.241  1.00  0.00           C  
HETATM   45  C28 UNL     1       3.225   3.209  -0.540  1.00  0.00           C  
HETATM   46  O18 UNL     1       2.414   3.563  -1.611  1.00  0.00           O  
HETATM   47  H1  UNL     1       4.475   7.173  -1.180  1.00  0.00           H  
HETATM   48  H2  UNL     1       5.753   5.969  -0.761  1.00  0.00           H  
HETATM   49  H3  UNL     1       4.542   5.553  -2.075  1.00  0.00           H  
HETATM   50  H4  UNL     1       5.990   4.571   2.720  1.00  0.00           H  
HETATM   51  H5  UNL     1       5.421   2.150   2.372  1.00  0.00           H  
HETATM   52  H6  UNL     1       4.626  -1.302   2.864  1.00  0.00           H  
HETATM   53  H7  UNL     1       5.161  -3.498   3.740  1.00  0.00           H  
HETATM   54  H8  UNL     1       4.602  -6.646   2.120  1.00  0.00           H  
HETATM   55  H9  UNL     1       3.193  -5.637  -0.823  1.00  0.00           H  
HETATM   56  H10 UNL     1       3.144  -3.224  -0.692  1.00  0.00           H  
HETATM   57  H11 UNL     1       0.611  -1.715   0.078  1.00  0.00           H  
HETATM   58  H12 UNL     1      -2.154  -0.448  -1.770  1.00  0.00           H  
HETATM   59  H13 UNL     1      -1.036  -1.157   1.028  1.00  0.00           H  
HETATM   60  H14 UNL     1      -1.283   0.495   0.455  1.00  0.00           H  
HETATM   61  H15 UNL     1      -3.347   0.865  -0.634  1.00  0.00           H  
HETATM   62  H16 UNL     1      -4.184   2.543  -0.373  1.00  0.00           H  
HETATM   63  H17 UNL     1      -3.740   3.680   1.805  1.00  0.00           H  
HETATM   64  H18 UNL     1      -5.327   3.109   2.438  1.00  0.00           H  
HETATM   65  H19 UNL     1      -6.303   4.646   1.398  1.00  0.00           H  
HETATM   66  H20 UNL     1      -6.685   2.001   1.307  1.00  0.00           H  
HETATM   67  H21 UNL     1      -7.516   2.357  -1.031  1.00  0.00           H  
HETATM   68  H22 UNL     1      -7.062  -0.039   0.431  1.00  0.00           H  
HETATM   69  H23 UNL     1      -6.821  -0.328  -1.954  1.00  0.00           H  
HETATM   70  H24 UNL     1      -4.944  -0.692  -1.296  1.00  0.00           H  
HETATM   71  H25 UNL     1      -4.433  -1.775   1.043  1.00  0.00           H  
HETATM   72  H26 UNL     1      -1.619  -2.956  -0.182  1.00  0.00           H  
HETATM   73  H27 UNL     1      -3.462  -2.515  -2.345  1.00  0.00           H  
HETATM   74  H28 UNL     1      -0.896  -2.575  -3.124  1.00  0.00           H  
HETATM   75  H29 UNL     1      -0.767  -4.938  -2.959  1.00  0.00           H  
HETATM   76  H30 UNL     1       0.434  -3.937  -0.755  1.00  0.00           H  
HETATM   77  H31 UNL     1       1.130  -2.980  -3.347  1.00  0.00           H  
HETATM   78  H32 UNL     1       2.337   4.528  -1.852  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3
CONECT    3    4    4   45
CONECT    4    5    6
CONECT    5   50
CONECT    6    7    7   51
CONECT    7    8   44
CONECT    8    9
CONECT    9   10   18   18
CONECT   10   11   11   17
CONECT   11   12   52
CONECT   12   13   13   53
CONECT   13   14   15
CONECT   14   54
CONECT   15   16   17   17
CONECT   16   55
CONECT   17   56
CONECT   18   19   42
CONECT   19   20
CONECT   20   21   40   57
CONECT   21   22
CONECT   22   23   36   58
CONECT   23   24   59   60
CONECT   24   25
CONECT   25   26   34   61
CONECT   26   27
CONECT   27   28   30   62
CONECT   28   29   63   64
CONECT   29   65
CONECT   30   31   32   66
CONECT   31   67
CONECT   32   33   34   68
CONECT   33   69
CONECT   34   35   70
CONECT   35   71
CONECT   36   37   38   72
CONECT   37   73
CONECT   38   39   40   74
CONECT   39   75
CONECT   40   41   76
CONECT   41   77
CONECT   42   43   43   44
CONECT   44   45   45
CONECT   45   46
CONECT   46   78
END

HMDB0037541
     RDKit          3D
Patuletin 3-gentiobioside
 78 82  0  0  0  0  0  0  0  0999 V2000
    4.6976    6.0984   -1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936    5.5311   -0.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141    4.1706    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992    3.7860    1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3869    4.7787    1.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8013    2.4641    1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0994    1.4965    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1823    0.2398    1.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -0.7543    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130   -2.0743    0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960   -2.1781    2.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062   -3.4102    2.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525   -4.5916    2.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907   -5.8047    2.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760   -4.4853    0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124   -5.6207    0.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   -3.2224    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -0.4657   -0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   -1.3805   -1.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061   -1.7759   -1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755   -0.8305   -1.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752   -0.9986   -1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -0.5650    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344   -0.5994    0.7990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106    0.2932    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921    1.2593    1.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7396    2.3010    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718    3.4599    1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3925    4.5625    0.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1664    1.8688    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7334    2.7701   -0.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3056    0.4915   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9447    0.5146   -1.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0719   -0.3560   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2518   -1.5353    0.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614   -2.4713   -1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -2.7082   -1.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484   -3.1296   -2.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419   -4.4561   -2.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497   -3.1431   -1.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950   -3.5489   -2.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    0.8985   -0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961    1.1986   -1.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020    1.8721   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2253    3.2085   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    3.5632   -1.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747    7.1730   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7527    5.9690   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5419    5.5531   -2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898    4.5710    2.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4209    2.1500    2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6258   -1.3022    2.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1606   -3.4982    3.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6018   -6.6456    2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926   -5.6374   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1441   -3.2240   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107   -1.7150    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545   -0.4482   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -1.1566    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832    0.4949    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3474    0.8654   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1841    2.5434   -0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397    3.6797    1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3275    3.1093    2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3031    4.6459    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6850    2.0007    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5160    2.3568   -1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0617   -0.0390    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8207   -0.3276   -1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441   -0.6916   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333   -1.7754    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191   -2.9563   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616   -2.5150   -2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960   -2.5747   -3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671   -4.9375   -2.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -3.9375   -0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301   -2.9795   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3373    4.5282   -1.8517 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 22 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 18 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 45  3  1  0
 44  7  1  0
 17 10  1  0
 40 20  1  0
 34 25  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  5 50  1  0
  6 51  1  0
 11 52  1  0
 12 53  1  0
 14 54  1  0
 16 55  1  0
 17 56  1  0
 20 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 25 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 41 77  1  0
 46 78  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₂O₁₈

Average Molecular Weight

656.5429

Monoisotopic Molecular Weight

656.15886422

IUPAC Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

101021-28-7

SMILES

COC1=C(O)C2=C(OC(C3=CC(O)=C(O)C=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C2=O)C=C1O

InChI Identifier

InChI=1S/C28H32O18/c1-41-25-11(32)5-12-15(18(25)35)19(36)26(24(43-12)8-2-3-9(30)10(31)4-8)46-28-23(40)21(38)17(34)14(45-28)7-42-27-22(39)20(37)16(33)13(6-29)44-27/h2-5,13-14,16-17,20-23,27-35,37-40H,6-7H2,1H3

InChI Key

WRDDFOFFQDOVRV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
6-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Flavone
O-glycosyl compound
Glycosyl compound
Disaccharide
Chromone
Benzopyran
1-benzopyran
Anisole
Catechol
Pyranone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Ether
Polyol
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037541)
Cytoplasm (HMDB: HMDB0037541)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037541)

Source

Exogenous

Food

Food (HMDB: HMDB0037541)

Vegetable

Cabbage

Cauliflower (FooDB: FOOD00031)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0037541)

Not Available

Nutrient (HMDB: HMDB0037541)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	220 - 222 °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	5.13 g/L	ALOGPS
logP	-0.38	ALOGPS
logP	-2.1	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	6.95	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	294.98 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	148.15 m³·mol⁻¹	ChemAxon
Polarizability	61.63 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	238.129	30932474
DeepCCS	[M-H]-	235.809	30932474
DeepCCS	[M-2H]-	269.048	30932474
DeepCCS	[M+Na]+	244.041	30932474
AllCCS	[M+H]+	238.0	32859911
AllCCS	[M+H-H2O]+	237.0	32859911
AllCCS	[M+NH4]+	238.9	32859911
AllCCS	[M+Na]+	239.1	32859911
AllCCS	[M-H]-	236.3	32859911
AllCCS	[M+Na-2H]-	238.9	32859911
AllCCS	[M+HCOO]-	241.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Patuletin 3-gentiobioside	COC1=C(O)C2=C(OC(C3=CC(O)=C(O)C=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C2=O)C=C1O	5990.0	Standard polar	33892256
Patuletin 3-gentiobioside	COC1=C(O)C2=C(OC(C3=CC(O)=C(O)C=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C2=O)C=C1O	5426.4	Standard non polar	33892256
Patuletin 3-gentiobioside	COC1=C(O)C2=C(OC(C3=CC(O)=C(O)C=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C2=O)C=C1O	5897.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Patuletin 3-gentiobioside,1TMS,isomer #1	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5785.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,1TMS,isomer #10	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5870.8	Semi standard non polar	33892256
Patuletin 3-gentiobioside,1TMS,isomer #11	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5861.7	Semi standard non polar	33892256
Patuletin 3-gentiobioside,1TMS,isomer #2	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5843.1	Semi standard non polar	33892256
Patuletin 3-gentiobioside,1TMS,isomer #3	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5859.1	Semi standard non polar	33892256
Patuletin 3-gentiobioside,1TMS,isomer #4	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5848.2	Semi standard non polar	33892256
Patuletin 3-gentiobioside,1TMS,isomer #5	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5849.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,1TMS,isomer #6	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5820.2	Semi standard non polar	33892256
Patuletin 3-gentiobioside,1TMS,isomer #7	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O	5842.8	Semi standard non polar	33892256
Patuletin 3-gentiobioside,1TMS,isomer #8	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O	5849.0	Semi standard non polar	33892256
Patuletin 3-gentiobioside,1TMS,isomer #9	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5843.9	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5687.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #10	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	5669.9	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #11	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5647.2	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #12	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5649.6	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #13	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5639.0	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #14	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5623.8	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #15	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5564.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #16	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O	5609.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #17	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O	5634.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #18	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5604.8	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #19	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5654.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #2	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5625.8	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #20	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5665.2	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #21	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5662.9	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #22	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5647.6	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #23	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5591.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #24	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O	5634.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #25	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O	5656.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #26	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5628.0	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #27	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5674.2	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #28	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5691.9	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #29	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5691.1	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #3	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5604.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #30	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5662.8	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #31	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O	5693.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #32	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O	5684.1	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #33	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5667.6	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #34	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5703.4	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #35	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5693.6	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #36	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5680.7	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #37	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O	5677.0	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #38	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O	5683.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #39	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5664.9	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #4	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5650.1	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #40	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5700.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #41	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5662.1	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #42	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O	5694.1	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #43	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O	5658.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #44	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5632.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #45	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5675.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #46	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O	5690.4	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #47	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O	5688.6	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #48	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5666.7	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #49	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5705.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #5	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5648.8	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #50	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O	5698.4	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #51	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5697.9	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #52	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5694.8	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #53	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5683.1	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #54	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C2=C1O	5719.0	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #55	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5717.7	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #6	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5612.8	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #7	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5643.7	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #8	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5654.2	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TMS,isomer #9	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O[Si](C)(C)C	5639.2	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5502.9	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #10	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5451.9	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #100	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O	5486.6	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #101	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O	5456.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #102	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5412.9	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #103	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5475.7	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #104	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O	5500.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #105	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5458.9	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #106	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5522.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #107	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5503.7	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #108	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5523.1	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #109	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C2=C1O	5531.8	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #11	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5437.0	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #110	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5565.1	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #111	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5518.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #112	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O	5554.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #113	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O	5561.6	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #114	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5532.6	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #115	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5577.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #116	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5540.7	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #117	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O	5557.2	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #118	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O	5562.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #119	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5541.1	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #12	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5457.6	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #120	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5578.9	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #121	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O	5544.0	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #122	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O	5525.4	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #123	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5495.9	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #124	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5541.4	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #125	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O	5555.9	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #126	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5530.8	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #127	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5572.2	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #128	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5548.1	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #129	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5559.0	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #13	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5382.6	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #130	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C2=C1O	5571.7	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #131	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5543.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #132	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O	5548.8	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #133	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O	5581.1	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #134	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5555.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #135	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5597.2	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #136	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O	5571.4	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #137	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O	5546.8	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #138	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5513.7	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #139	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5563.0	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #14	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5439.6	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #140	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O	5546.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #141	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5512.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #142	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5562.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #143	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5560.2	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #144	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5574.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #145	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C2=C1O	5584.6	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #146	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O	5557.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #147	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O	5536.0	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #148	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5508.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #149	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5555.6	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #15	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5465.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #150	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O	5560.0	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #151	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5526.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #152	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5576.8	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #153	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5519.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #154	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5534.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #155	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C2=C1O	5545.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #156	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O	5572.0	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #157	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5542.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #158	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5590.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #159	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5552.7	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #16	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O[Si](C)(C)C	5425.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #160	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5568.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #161	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C2=C1O	5577.9	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #162	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5577.4	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #163	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5594.8	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #164	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C2=C1O	5629.2	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #165	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C2=C1O	5601.8	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #17	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	5490.1	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #18	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5405.4	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #19	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5427.0	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5474.8	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #20	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5344.9	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #21	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5405.8	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #22	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5434.2	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #23	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O[Si](C)(C)C	5395.8	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #24	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	5462.4	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #25	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5510.4	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #26	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5459.9	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #27	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5499.1	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #28	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5506.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #29	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O[Si](C)(C)C	5478.6	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #3	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5537.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #30	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	5522.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #31	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5478.6	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #32	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5487.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #33	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5525.0	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #34	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O[Si](C)(C)C	5499.8	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #35	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	5539.7	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #36	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5490.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #37	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5472.1	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #38	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O[Si](C)(C)C	5443.7	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #39	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	5490.4	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5550.4	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #40	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5511.9	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #41	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O[Si](C)(C)C	5481.2	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #42	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	5528.9	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #43	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O[Si](C)(C)C	5519.1	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #44	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	5562.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #45	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	5540.6	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #46	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5519.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #47	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5469.4	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #48	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5491.6	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #49	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5422.9	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #5	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5497.0	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #50	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O	5477.1	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #51	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O	5502.2	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #52	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5466.1	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #53	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5529.1	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #54	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5478.6	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #55	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5494.7	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #56	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5430.7	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #57	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O	5477.4	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #58	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O	5504.7	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #59	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5473.8	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #6	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5535.4	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #60	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5530.0	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #61	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5477.2	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #62	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5411.7	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #63	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O	5464.6	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #64	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O	5474.6	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #65	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5435.1	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #66	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5497.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #67	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5442.7	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #68	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O	5440.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #69	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O	5490.1	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #7	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	5555.7	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #70	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5446.8	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #71	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5509.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #72	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O	5460.7	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #73	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O	5427.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #74	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5382.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #75	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5448.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #76	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O	5472.9	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #77	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5430.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #78	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5496.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #79	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5481.7	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #8	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O[Si](C)(C)C	5531.7	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #80	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5501.1	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #81	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C2=C1O	5510.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #82	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5497.9	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #83	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5517.8	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #84	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5454.4	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #85	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O	5504.9	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #86	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O	5528.2	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #87	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5489.8	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #88	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5552.1	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #89	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5502.9	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #9	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	5572.7	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #90	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5439.0	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #91	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O	5494.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #92	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O	5501.1	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #93	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5457.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #94	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5522.6	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #95	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5469.8	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #96	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O	5468.6	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #97	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O	5514.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #98	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	5472.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,3TMS,isomer #99	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	5533.2	Semi standard non polar	33892256
Patuletin 3-gentiobioside,1TBDMS,isomer #1	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	5997.2	Semi standard non polar	33892256
Patuletin 3-gentiobioside,1TBDMS,isomer #10	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	6102.2	Semi standard non polar	33892256
Patuletin 3-gentiobioside,1TBDMS,isomer #11	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	6037.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,1TBDMS,isomer #2	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	6041.9	Semi standard non polar	33892256
Patuletin 3-gentiobioside,1TBDMS,isomer #3	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	6058.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,1TBDMS,isomer #4	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	6049.4	Semi standard non polar	33892256
Patuletin 3-gentiobioside,1TBDMS,isomer #5	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	6091.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,1TBDMS,isomer #6	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O)C3O)C(=O)C2=C1O	6056.8	Semi standard non polar	33892256
Patuletin 3-gentiobioside,1TBDMS,isomer #7	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O	6068.2	Semi standard non polar	33892256
Patuletin 3-gentiobioside,1TBDMS,isomer #8	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C2=C1O	6077.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,1TBDMS,isomer #9	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C2=C1O	6083.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	6060.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #10	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	6039.2	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #11	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	6029.6	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #12	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	6051.9	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #13	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	6021.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #14	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	6035.1	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #15	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O)C3O)C(=O)C2=C1O	5988.1	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #16	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O	5991.0	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #17	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C2=C1O	6041.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #18	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C2=C1O	6047.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #19	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	6059.0	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #2	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	6021.0	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #20	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	6058.2	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #21	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	6052.1	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #22	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	6065.4	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #23	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O)C3O)C(=O)C2=C1O	6022.9	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #24	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O	6023.9	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #25	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C2=C1O	6070.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #26	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C2=C1O	6075.0	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #27	COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	6087.1	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #28	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	6041.1	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #29	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	6056.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #3	COC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	5993.0	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #30	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O)C3O)C(=O)C2=C1O	6035.0	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #31	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O	6044.0	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #32	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C2=C1O	6049.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #33	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C2=C1O	6054.0	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #34	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	6075.0	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #35	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O	6064.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #36	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O)C3O)C(=O)C2=C1O	6043.2	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #37	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O	6043.9	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #38	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C2=C1O	6073.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #39	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C2=C1O	6080.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #4	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	6003.0	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #40	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	6099.1	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #41	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O)C3O)C(=O)C2=C1O	6020.0	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #42	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O	6048.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #43	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C2=C1O	6027.4	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #44	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C2=C1O	6027.4	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #45	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	6051.4	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #46	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O	6033.1	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #47	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C2=C1O	6040.2	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #48	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C2=C1O	6039.4	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #49	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	6068.4	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #5	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	6022.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #50	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C2=C1O	6056.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #51	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C2=C1O	6087.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #52	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	6094.0	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #53	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C2=C1O	6065.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #54	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	6113.7	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #55	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	6082.3	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #6	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	5973.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #7	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	5987.2	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #8	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	6017.5	Semi standard non polar	33892256
Patuletin 3-gentiobioside,2TBDMS,isomer #9	COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	6023.4	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 - Patuletin 3-gentiobioside GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ri-4731249000-2abb3f95174a2ee0090e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-gentiobioside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-gentiobioside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-gentiobioside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-gentiobioside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-gentiobioside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-gentiobioside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-gentiobioside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-gentiobioside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-gentiobioside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-gentiobioside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-gentiobioside GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-gentiobioside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-gentiobioside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-gentiobioside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-gentiobioside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-gentiobioside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-gentiobioside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-gentiobioside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-gentiobioside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-gentiobioside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-gentiobioside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-gentiobioside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-gentiobioside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Patuletin 3-gentiobioside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Patuletin 3-gentiobioside 6V, Negative-QTOF	splash10-0a5c-0006509000-7a0f11c6eb5701f66c5d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Patuletin 3-gentiobioside 6V, Positive-QTOF	splash10-001i-0009100000-22d587c76f869b8ff02c	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-gentiobioside 10V, Negative-QTOF	splash10-0a5i-3518209000-fd6da97d1370ac0ef103	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-gentiobioside 20V, Negative-QTOF	splash10-01q9-2419002000-a910464ccb8805e9ff2d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-gentiobioside 40V, Negative-QTOF	splash10-001i-3559000000-ea4e59e96d7315e4668a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-gentiobioside 10V, Negative-QTOF	splash10-0a4i-0000009000-fc5a9ee0f2bf4167ec82	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-gentiobioside 20V, Negative-QTOF	splash10-0a59-0005009000-e64e84fc16bdd11b74b7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-gentiobioside 40V, Negative-QTOF	splash10-001i-0009000000-c6e67ff1e43db99a70cc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-gentiobioside 10V, Positive-QTOF	splash10-001r-0109106000-594f96e0ba2ee75977aa	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-gentiobioside 20V, Positive-QTOF	splash10-001i-0109100000-4a6fc177dc59417b2a87	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-gentiobioside 40V, Positive-QTOF	splash10-00lr-1609000000-d010c21188a0e53aa781	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-gentiobioside 10V, Positive-QTOF	splash10-001i-0009002000-b3beefbd7dd11b3ff0b0	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-gentiobioside 20V, Positive-QTOF	splash10-0a60-0009009000-8270bf30958875b2836e	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 3-gentiobioside 40V, Positive-QTOF	splash10-001i-0009000000-2211a8b66d5705a6bfd7	2021-09-21	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB016623

KNApSAcK ID

C00005646

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

73822533

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 Patuletin 3-gentiobioside (HMDB0037541)

MOL for HMDB0037541 (Patuletin 3-gentiobioside)

3D MOL for HMDB0037541 (Patuletin 3-gentiobioside)

3D SDF for HMDB0037541 (Patuletin 3-gentiobioside)

3D-SDF for HMDB0037541 (Patuletin 3-gentiobioside)

PDB for HMDB0037541 (Patuletin 3-gentiobioside)

3D PDB for HMDB0037541 (Patuletin 3-gentiobioside)

SMILES for HMDB0037541 (Patuletin 3-gentiobioside)

INCHI for HMDB0037541 (Patuletin 3-gentiobioside)

Structure for HMDB0037541 (Patuletin 3-gentiobioside)

3D Structure for HMDB0037541 (Patuletin 3-gentiobioside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra