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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:43:19 UTC

Update Date

2022-03-07 02:56:09 UTC

HMDB ID

HMDB0039308

Secondary Accession Numbers

HMDB39308

Metabolite Identification

Common Name

Peumoside

Description

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

Structure

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


  Mrv0541 05061311002D          

 42 46  0  0  0  0            999 V2000
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.7145   -1.2375    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
    5.7158    2.4750    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
   -0.7145   -0.4125    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
    0.0000   -1.6500    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
    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   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
    0.0000   -2.4750    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
    6.4302    3.7125    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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    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
    3.5724    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
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    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
    3.5724    2.0625    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
  4  3  2  0  0  0  0
  9  1  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 15  5  1  0  0  0  0
 15 12  2  0  0  0  0
 16  7  2  0  0  0  0
 17 13  2  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  0  0  0  0
 19 14  1  0  0  0  0
 20 17  1  0  0  0  0
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 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
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 31 18  1  0  0  0  0
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 35 22  1  0  0  0  0
 36 23  1  0  0  0  0
 37  2  1  0  0  0  0
 37 11  1  0  0  0  0
 38  8  1  0  0  0  0
 38 26  1  0  0  0  0
 39  9  1  0  0  0  0
 39 27  1  0  0  0  0
 40 16  1  0  0  0  0
 40 24  1  0  0  0  0
 41 15  1  0  0  0  0
 41 27  1  0  0  0  0
 42 25  1  0  0  0  0
 42 26  1  0  0  0  0
M  END

HMDB0039308
     RDKit          3D
Peumoside
 72 76  0  0  0  0  0  0  0  0999 V2000
   -2.4756    7.1884   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258    6.0675   -0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959    4.7656   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409    4.5632   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563    3.2591   -0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3155    3.1241   -0.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0476    2.2178   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995    0.9351   -0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7106    0.6693   -0.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481   -0.0954   -1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -1.3747   -1.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091   -2.1001    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7832   -1.8453    0.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0450   -2.4065    1.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931   -3.9098    1.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5971   -4.5640    2.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8305   -4.4087    0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111   -5.7071    0.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477   -3.5375   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148   -3.9328   -1.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258    0.1571   -1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532   -0.8393   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034   -2.1329   -1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533   -3.0524   -1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103   -2.6717   -1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958   -3.5597   -1.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004   -1.3451   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777   -1.0166   -0.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622    0.2224    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551    0.6897   -0.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1498    0.8742   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9356   -0.3951   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4278    1.5583    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6908    2.9098    0.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2851    1.3734    1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4062    2.4503    1.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204    0.1108    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388   -0.9706    1.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -0.4725   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311    1.4419   -0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    2.4421   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896    3.7459   -0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330    8.0313   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825    7.0488    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304    7.4436   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642    5.3864   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8604    2.3460   -0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8985   -1.6982    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1226   -2.2954    2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9201   -1.9944    2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9033   -4.0247    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3510   -5.5101    2.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826   -4.4244    1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5455   -5.7405   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632   -3.7465    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549   -3.2681   -1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2815   -2.4537   -1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606   -4.0691   -1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098   -3.2388   -0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    0.9386    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5742    1.5915   -1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2155   -1.2170   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5840   -0.6557    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5888   -0.3731   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3323    1.0790    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1669    3.2063    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6078    1.3979    2.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3353    3.0264    2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457   -0.0096    2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9371   -1.6551    2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    0.5534   -0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172    3.8969   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
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  8 10  1  0
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 27 39  2  0
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 19 12  1  0
 39 22  1  0
 37 29  1  0
  1 43  1  0
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  6 47  1  0
 12 48  1  0
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 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 42 72  1  0
M  END


  Mrv0541 05061311002D          

 42 46  0  0  0  0            999 V2000
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.7145   -1.2375    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
    5.7158    2.4750    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
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    4.2868    0.8250    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
    2.8579   -4.1250    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
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    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    2.4750    0.0000 C   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
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    4.2868   -4.1250    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
    5.0013    4.5375    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
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    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
    3.5724    2.0625    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
  4  3  2  0  0  0  0
  9  1  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 15  5  1  0  0  0  0
 15 12  2  0  0  0  0
 16  7  2  0  0  0  0
 17 13  2  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  0  0  0  0
 19 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 10  1  0  0  0  0
 25 20  1  0  0  0  0
 25 24  2  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 12  1  0  0  0  0
 29 13  1  0  0  0  0
 30 14  1  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33 20  2  0  0  0  0
 34 21  1  0  0  0  0
 35 22  1  0  0  0  0
 36 23  1  0  0  0  0
 37  2  1  0  0  0  0
 37 11  1  0  0  0  0
 38  8  1  0  0  0  0
 38 26  1  0  0  0  0
 39  9  1  0  0  0  0
 39 27  1  0  0  0  0
 40 16  1  0  0  0  0
 40 24  1  0  0  0  0
 41 15  1  0  0  0  0
 41 27  1  0  0  0  0
 42 25  1  0  0  0  0
 42 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039308

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(OC2=C1)C1=CC(OC2OC(C)C(O)C(O)C2O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-9-18(31)21(34)23(36)27(39-9)41-15-5-10(3-4-12(15)28)24-25(42-26-22(35)19(32)14(30)8-38-26)20(33)17-13(29)6-11(37-2)7-16(17)40-24/h3-7,9,14,18-19,21-23,26-32,34-36H,8H2,1-2H3

> <INCHI_KEY>
LFJUOZMJVFOFOV-UHFFFAOYSA-N

> <FORMULA>
C27H30O15

> <MOLECULAR_WEIGHT>
594.5181

> <EXACT_MASS>
594.15847029

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
57.495628224068994

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-{4-hydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-7-methoxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-0.5897644246666665

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.98508741044384

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.235630758014938

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265985532894106

> <JCHEM_POLAR_SURFACE_AREA>
234.2899999999999

> <JCHEM_REFRACTIVITY>
138.39599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-{4-hydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-7-methoxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039308
     RDKit          3D
Peumoside
 72 76  0  0  0  0  0  0  0  0999 V2000
   -2.4756    7.1884   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258    6.0675   -0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959    4.7656   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409    4.5632   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563    3.2591   -0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3155    3.1241   -0.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0476    2.2178   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995    0.9351   -0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7106    0.6693   -0.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481   -0.0954   -1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -1.3747   -1.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091   -2.1001    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7832   -1.8453    0.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0450   -2.4065    1.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931   -3.9098    1.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5971   -4.5640    2.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8305   -4.4087    0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111   -5.7071    0.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477   -3.5375   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148   -3.9328   -1.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258    0.1571   -1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532   -0.8393   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034   -2.1329   -1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533   -3.0524   -1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103   -2.6717   -1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958   -3.5597   -1.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004   -1.3451   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777   -1.0166   -0.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622    0.2224    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551    0.6897   -0.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1498    0.8742   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9356   -0.3951   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4278    1.5583    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6908    2.9098    0.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2851    1.3734    1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4062    2.4503    1.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204    0.1108    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388   -0.9706    1.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -0.4725   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311    1.4419   -0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    2.4421   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896    3.7459   -0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330    8.0313   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825    7.0488    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304    7.4436   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642    5.3864   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8604    2.3460   -0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8985   -1.6982    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1226   -2.2954    2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9201   -1.9944    2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9033   -4.0247    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3510   -5.5101    2.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826   -4.4244    1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5455   -5.7405   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632   -3.7465    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549   -3.2681   -1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2815   -2.4537   -1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606   -4.0691   -1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098   -3.2388   -0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    0.9386    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5742    1.5915   -1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2155   -1.2170   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5840   -0.6557    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5888   -0.3731   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3323    1.0790    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1669    3.2063    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6078    1.3979    2.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3353    3.0264    2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457   -0.0096    2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9371   -1.6551    2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    0.5534   -0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172    3.8969   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 10 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 27 39  2  0
 21 40  1  0
 40 41  1  0
 41 42  2  0
 42  3  1  0
 41  7  1  0
 19 12  1  0
 39 22  1  0
 37 29  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  6 47  1  0
 12 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 23 57  1  0
 24 58  1  0
 26 59  1  0
 29 60  1  0
 31 61  1  0
 32 62  1  0
 32 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 42 72  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      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   6.160   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       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   37                                                            
CONECT    3    4   10                                                       
CONECT    4    3   12                                                       
CONECT    5   10   15                                                       
CONECT    6   11   13                                                       
CONECT    7   11   16                                                       
CONECT    8   14   38                                                       
CONECT    9    1   18   39                                                  
CONECT   10    3    5   24                                                  
CONECT   11    6    7   37                                                  
CONECT   12    4   15   28                                                  
CONECT   13    6   17   29                                                  
CONECT   14    8   19   30                                                  
CONECT   15    5   12   41                                                  
CONECT   16    7   17   40                                                  
CONECT   17   13   16   20                                                  
CONECT   18    9   21   31                                                  
CONECT   19   14   22   32                                                  
CONECT   20   17   25   33                                                  
CONECT   21   18   23   34                                                  
CONECT   22   19   26   35                                                  
CONECT   23   21   27   36                                                  
CONECT   24   10   25   40                                                  
CONECT   25   20   24   42                                                  
CONECT   26   22   38   42                                                  
CONECT   27   23   39   41                                                  
CONECT   28   12                                                            
CONECT   29   13                                                            
CONECT   30   14                                                            
CONECT   31   18                                                            
CONECT   32   19                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37    2   11                                                       
CONECT   38    8   26                                                       
CONECT   39    9   27                                                       
CONECT   40   16   24                                                       
CONECT   41   15   27                                                       
CONECT   42   25   26                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0039308
HETATM    1  C1  UNL     1      -2.476   7.188  -0.383  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.626   6.067  -0.494  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.096   4.766  -0.602  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.441   4.563  -0.601  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.956   3.259  -0.708  1.00  0.00           C  
HETATM    6  O2  UNL     1      -5.315   3.124  -0.700  1.00  0.00           O  
HETATM    7  C5  UNL     1      -3.048   2.218  -0.811  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.500   0.935  -0.914  1.00  0.00           C  
HETATM    9  O3  UNL     1      -4.711   0.669  -0.919  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.548  -0.095  -1.016  1.00  0.00           C  
HETATM   11  O4  UNL     1      -3.072  -1.375  -1.108  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.409  -2.100   0.085  1.00  0.00           C  
HETATM   13  O5  UNL     1      -4.783  -1.845   0.356  1.00  0.00           O  
HETATM   14  C9  UNL     1      -5.045  -2.406   1.590  1.00  0.00           C  
HETATM   15  C10 UNL     1      -5.193  -3.910   1.338  1.00  0.00           C  
HETATM   16  O6  UNL     1      -5.597  -4.564   2.498  1.00  0.00           O  
HETATM   17  C11 UNL     1      -3.830  -4.409   0.953  1.00  0.00           C  
HETATM   18  O7  UNL     1      -3.911  -5.707   0.398  1.00  0.00           O  
HETATM   19  C12 UNL     1      -3.148  -3.538  -0.090  1.00  0.00           C  
HETATM   20  O8  UNL     1      -3.515  -3.933  -1.379  1.00  0.00           O  
HETATM   21  C13 UNL     1      -1.226   0.157  -1.018  1.00  0.00           C  
HETATM   22  C14 UNL     1      -0.153  -0.839  -1.125  1.00  0.00           C  
HETATM   23  C15 UNL     1      -0.303  -2.133  -1.523  1.00  0.00           C  
HETATM   24  C16 UNL     1       0.753  -3.052  -1.558  1.00  0.00           C  
HETATM   25  C17 UNL     1       2.010  -2.672  -1.184  1.00  0.00           C  
HETATM   26  O9  UNL     1       3.096  -3.560  -1.204  1.00  0.00           O  
HETATM   27  C18 UNL     1       2.200  -1.345  -0.770  1.00  0.00           C  
HETATM   28  O10 UNL     1       3.478  -1.017  -0.406  1.00  0.00           O  
HETATM   29  C19 UNL     1       3.962   0.222   0.062  1.00  0.00           C  
HETATM   30  O11 UNL     1       4.855   0.690  -0.846  1.00  0.00           O  
HETATM   31  C20 UNL     1       6.150   0.874  -0.524  1.00  0.00           C  
HETATM   32  C21 UNL     1       6.936  -0.395  -0.724  1.00  0.00           C  
HETATM   33  C22 UNL     1       6.428   1.558   0.791  1.00  0.00           C  
HETATM   34  O12 UNL     1       6.691   2.910   0.623  1.00  0.00           O  
HETATM   35  C23 UNL     1       5.285   1.373   1.766  1.00  0.00           C  
HETATM   36  O13 UNL     1       4.406   2.450   1.561  1.00  0.00           O  
HETATM   37  C24 UNL     1       4.520   0.111   1.454  1.00  0.00           C  
HETATM   38  O14 UNL     1       5.339  -0.971   1.661  1.00  0.00           O  
HETATM   39  C25 UNL     1       1.146  -0.472  -0.747  1.00  0.00           C  
HETATM   40  O15 UNL     1      -0.831   1.442  -0.911  1.00  0.00           O  
HETATM   41  C26 UNL     1      -1.657   2.442  -0.812  1.00  0.00           C  
HETATM   42  C27 UNL     1      -1.190   3.746  -0.704  1.00  0.00           C  
HETATM   43  H1  UNL     1      -1.833   8.031  -0.031  1.00  0.00           H  
HETATM   44  H2  UNL     1      -3.282   7.049   0.352  1.00  0.00           H  
HETATM   45  H3  UNL     1      -2.930   7.444  -1.371  1.00  0.00           H  
HETATM   46  H4  UNL     1      -4.164   5.386  -0.520  1.00  0.00           H  
HETATM   47  H5  UNL     1      -5.860   2.346  -0.761  1.00  0.00           H  
HETATM   48  H6  UNL     1      -2.898  -1.698   0.977  1.00  0.00           H  
HETATM   49  H7  UNL     1      -4.123  -2.295   2.206  1.00  0.00           H  
HETATM   50  H8  UNL     1      -5.920  -1.994   2.094  1.00  0.00           H  
HETATM   51  H9  UNL     1      -5.903  -4.025   0.505  1.00  0.00           H  
HETATM   52  H10 UNL     1      -5.351  -5.510   2.507  1.00  0.00           H  
HETATM   53  H11 UNL     1      -3.183  -4.424   1.850  1.00  0.00           H  
HETATM   54  H12 UNL     1      -4.545  -5.741  -0.336  1.00  0.00           H  
HETATM   55  H13 UNL     1      -2.063  -3.746   0.019  1.00  0.00           H  
HETATM   56  H14 UNL     1      -4.155  -3.268  -1.718  1.00  0.00           H  
HETATM   57  H15 UNL     1      -1.282  -2.454  -1.855  1.00  0.00           H  
HETATM   58  H16 UNL     1       0.561  -4.069  -1.886  1.00  0.00           H  
HETATM   59  H17 UNL     1       4.010  -3.239  -0.919  1.00  0.00           H  
HETATM   60  H18 UNL     1       3.103   0.939   0.141  1.00  0.00           H  
HETATM   61  H19 UNL     1       6.574   1.591  -1.305  1.00  0.00           H  
HETATM   62  H20 UNL     1       6.216  -1.217  -0.911  1.00  0.00           H  
HETATM   63  H21 UNL     1       7.584  -0.656   0.126  1.00  0.00           H  
HETATM   64  H22 UNL     1       7.589  -0.373  -1.627  1.00  0.00           H  
HETATM   65  H23 UNL     1       7.332   1.079   1.218  1.00  0.00           H  
HETATM   66  H24 UNL     1       7.167   3.206   1.462  1.00  0.00           H  
HETATM   67  H25 UNL     1       5.608   1.398   2.824  1.00  0.00           H  
HETATM   68  H26 UNL     1       4.335   3.026   2.360  1.00  0.00           H  
HETATM   69  H27 UNL     1       3.646  -0.010   2.146  1.00  0.00           H  
HETATM   70  H28 UNL     1       4.937  -1.655   2.237  1.00  0.00           H  
HETATM   71  H29 UNL     1       1.274   0.553  -0.430  1.00  0.00           H  
HETATM   72  H30 UNL     1      -0.117   3.897  -0.706  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4   42
CONECT    4    5   46
CONECT    5    6    7    7
CONECT    6   47
CONECT    7    8   41
CONECT    8    9    9   10
CONECT   10   11   21   21
CONECT   11   12
CONECT   12   13   19   48
CONECT   13   14
CONECT   14   15   49   50
CONECT   15   16   17   51
CONECT   16   52
CONECT   17   18   19   53
CONECT   18   54
CONECT   19   20   55
CONECT   20   56
CONECT   21   22   40
CONECT   22   23   23   39
CONECT   23   24   57
CONECT   24   25   25   58
CONECT   25   26   27
CONECT   26   59
CONECT   27   28   39   39
CONECT   28   29
CONECT   29   30   37   60
CONECT   30   31
CONECT   31   32   33   61
CONECT   32   62   63   64
CONECT   33   34   35   65
CONECT   34   66
CONECT   35   36   37   67
CONECT   36   68
CONECT   37   38   69
CONECT   38   70
CONECT   39   71
CONECT   40   41
CONECT   41   42   42
CONECT   42   72
END

HMDB0039308
     RDKit          3D
Peumoside
 72 76  0  0  0  0  0  0  0  0999 V2000
   -2.4756    7.1884   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258    6.0675   -0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959    4.7656   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409    4.5632   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563    3.2591   -0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3155    3.1241   -0.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0476    2.2178   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995    0.9351   -0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7106    0.6693   -0.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481   -0.0954   -1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -1.3747   -1.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091   -2.1001    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7832   -1.8453    0.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0450   -2.4065    1.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931   -3.9098    1.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5971   -4.5640    2.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8305   -4.4087    0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111   -5.7071    0.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477   -3.5375   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148   -3.9328   -1.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258    0.1571   -1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532   -0.8393   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034   -2.1329   -1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533   -3.0524   -1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103   -2.6717   -1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958   -3.5597   -1.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004   -1.3451   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777   -1.0166   -0.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622    0.2224    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551    0.6897   -0.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1498    0.8742   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9356   -0.3951   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4278    1.5583    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6908    2.9098    0.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2851    1.3734    1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4062    2.4503    1.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204    0.1108    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388   -0.9706    1.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -0.4725   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311    1.4419   -0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    2.4421   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896    3.7459   -0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330    8.0313   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825    7.0488    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304    7.4436   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642    5.3864   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8604    2.3460   -0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8985   -1.6982    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1226   -2.2954    2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9201   -1.9944    2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9033   -4.0247    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3510   -5.5101    2.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826   -4.4244    1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5455   -5.7405   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632   -3.7465    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549   -3.2681   -1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2815   -2.4537   -1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606   -4.0691   -1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098   -3.2388   -0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    0.9386    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5742    1.5915   -1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2155   -1.2170   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5840   -0.6557    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5888   -0.3731   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3323    1.0790    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1669    3.2063    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6078    1.3979    2.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3353    3.0264    2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457   -0.0096    2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9371   -1.6551    2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    0.5534   -0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172    3.8969   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 10 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 27 39  2  0
 21 40  1  0
 40 41  1  0
 41 42  2  0
 42  3  1  0
 41  7  1  0
 19 12  1  0
 39 22  1  0
 37 29  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  6 47  1  0
 12 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 23 57  1  0
 24 58  1  0
 26 59  1  0
 29 60  1  0
 31 61  1  0
 32 62  1  0
 32 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 42 72  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₀O₁₅

Average Molecular Weight

594.5181

Monoisotopic Molecular Weight

594.15847029

IUPAC Name

5-hydroxy-2-{4-hydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-7-methoxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one

Traditional Name

5-hydroxy-2-{4-hydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-7-methoxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(OC2=C1)C1=CC(OC2OC(C)C(O)C(O)C2O)=C(O)C=C1

InChI Identifier

InChI=1S/C27H30O15/c1-9-18(31)21(34)23(36)27(39-9)41-15-5-10(3-4-12(15)28)24-25(42-26-22(35)19(32)14(30)8-38-26)20(33)17-13(29)6-11(37-2)7-16(17)40-24/h3-7,9,14,18-19,21-23,26-32,34-36H,8H2,1-2H3

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039308)
Cytoplasm (HMDB: HMDB0039308)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039308)

Source

Exogenous

Food

Food (HMDB: HMDB0039308)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0039308)

Not Available

Nutrient (HMDB: HMDB0039308)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	195 - 197 °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	2.06 g/L	ALOGPS
logP	0.17	ALOGPS
logP	-0.59	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	8.24	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	234.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	138.4 m³·mol⁻¹	ChemAxon
Polarizability	57.5 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
DarkChem	[M+H]+	232.538	31661259
DarkChem	[M-H]-	227.103	31661259
DeepCCS	[M+H]+	225.319	30932474
DeepCCS	[M-H]-	222.981	30932474
DeepCCS	[M-2H]-	256.221	30932474
DeepCCS	[M+Na]+	231.216	30932474
AllCCS	[M+H]+	231.0	32859911
AllCCS	[M+H-H2O]+	229.7	32859911
AllCCS	[M+NH4]+	232.3	32859911
AllCCS	[M+Na]+	232.6	32859911
AllCCS	[M-H]-	227.1	32859911
AllCCS	[M+Na-2H]-	229.2	32859911
AllCCS	[M+HCOO]-	231.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Peumoside	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(OC2=C1)C1=CC(OC2OC(C)C(O)C(O)C2O)=C(O)C=C1	5345.8	Standard polar	33892256
Peumoside	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(OC2=C1)C1=CC(OC2OC(C)C(O)C(O)C2O)=C(O)C=C1	4936.9	Standard non polar	33892256
Peumoside	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(OC2=C1)C1=CC(OC2OC(C)C(O)C(O)C2O)=C(O)C=C1	5410.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Peumoside,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	5213.9	Semi standard non polar	33892256
Peumoside,1TMS,isomer #2	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	5236.6	Semi standard non polar	33892256
Peumoside,1TMS,isomer #3	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	5198.3	Semi standard non polar	33892256
Peumoside,1TMS,isomer #4	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	5226.5	Semi standard non polar	33892256
Peumoside,1TMS,isomer #5	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	5224.2	Semi standard non polar	33892256
Peumoside,1TMS,isomer #6	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	5196.9	Semi standard non polar	33892256
Peumoside,1TMS,isomer #7	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	5216.6	Semi standard non polar	33892256
Peumoside,1TMS,isomer #8	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	5219.9	Semi standard non polar	33892256
Peumoside,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	5066.2	Semi standard non polar	33892256
Peumoside,2TMS,isomer #10	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	5107.0	Semi standard non polar	33892256
Peumoside,2TMS,isomer #11	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	5077.3	Semi standard non polar	33892256
Peumoside,2TMS,isomer #12	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	5037.3	Semi standard non polar	33892256
Peumoside,2TMS,isomer #13	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	5075.8	Semi standard non polar	33892256
Peumoside,2TMS,isomer #14	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	5075.6	Semi standard non polar	33892256
Peumoside,2TMS,isomer #15	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	5055.8	Semi standard non polar	33892256
Peumoside,2TMS,isomer #16	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	5027.6	Semi standard non polar	33892256
Peumoside,2TMS,isomer #17	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4993.3	Semi standard non polar	33892256
Peumoside,2TMS,isomer #18	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	5027.5	Semi standard non polar	33892256
Peumoside,2TMS,isomer #19	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	5099.7	Semi standard non polar	33892256
Peumoside,2TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	5009.1	Semi standard non polar	33892256
Peumoside,2TMS,isomer #20	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	5067.9	Semi standard non polar	33892256
Peumoside,2TMS,isomer #21	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	5030.8	Semi standard non polar	33892256
Peumoside,2TMS,isomer #22	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	5077.7	Semi standard non polar	33892256
Peumoside,2TMS,isomer #23	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	5095.5	Semi standard non polar	33892256
Peumoside,2TMS,isomer #24	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	5064.8	Semi standard non polar	33892256
Peumoside,2TMS,isomer #25	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	5065.4	Semi standard non polar	33892256
Peumoside,2TMS,isomer #26	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	5051.8	Semi standard non polar	33892256
Peumoside,2TMS,isomer #27	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	5075.7	Semi standard non polar	33892256
Peumoside,2TMS,isomer #28	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	5094.6	Semi standard non polar	33892256
Peumoside,2TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	5053.2	Semi standard non polar	33892256
Peumoside,2TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	5077.0	Semi standard non polar	33892256
Peumoside,2TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	5060.1	Semi standard non polar	33892256
Peumoside,2TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	5005.8	Semi standard non polar	33892256
Peumoside,2TMS,isomer #7	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	5049.4	Semi standard non polar	33892256
Peumoside,2TMS,isomer #8	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	5084.5	Semi standard non polar	33892256
Peumoside,2TMS,isomer #9	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	5095.9	Semi standard non polar	33892256
Peumoside,3TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	4859.8	Semi standard non polar	33892256
Peumoside,3TMS,isomer #10	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4783.1	Semi standard non polar	33892256
Peumoside,3TMS,isomer #11	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4807.3	Semi standard non polar	33892256
Peumoside,3TMS,isomer #12	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	4915.6	Semi standard non polar	33892256
Peumoside,3TMS,isomer #13	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	4884.1	Semi standard non polar	33892256
Peumoside,3TMS,isomer #14	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4814.1	Semi standard non polar	33892256
Peumoside,3TMS,isomer #15	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4877.9	Semi standard non polar	33892256
Peumoside,3TMS,isomer #16	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	4919.2	Semi standard non polar	33892256
Peumoside,3TMS,isomer #17	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4837.8	Semi standard non polar	33892256
Peumoside,3TMS,isomer #18	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4912.5	Semi standard non polar	33892256
Peumoside,3TMS,isomer #19	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4854.1	Semi standard non polar	33892256
Peumoside,3TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	4885.4	Semi standard non polar	33892256
Peumoside,3TMS,isomer #20	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4865.6	Semi standard non polar	33892256
Peumoside,3TMS,isomer #21	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	4861.8	Semi standard non polar	33892256
Peumoside,3TMS,isomer #22	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	4986.9	Semi standard non polar	33892256
Peumoside,3TMS,isomer #23	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	4949.8	Semi standard non polar	33892256
Peumoside,3TMS,isomer #24	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	4911.3	Semi standard non polar	33892256
Peumoside,3TMS,isomer #25	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4859.6	Semi standard non polar	33892256
Peumoside,3TMS,isomer #26	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4915.6	Semi standard non polar	33892256
Peumoside,3TMS,isomer #27	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	4964.9	Semi standard non polar	33892256
Peumoside,3TMS,isomer #28	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	4945.5	Semi standard non polar	33892256
Peumoside,3TMS,isomer #29	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4900.0	Semi standard non polar	33892256
Peumoside,3TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	4922.2	Semi standard non polar	33892256
Peumoside,3TMS,isomer #30	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4949.8	Semi standard non polar	33892256
Peumoside,3TMS,isomer #31	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	4965.1	Semi standard non polar	33892256
Peumoside,3TMS,isomer #32	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4906.7	Semi standard non polar	33892256
Peumoside,3TMS,isomer #33	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4963.9	Semi standard non polar	33892256
Peumoside,3TMS,isomer #34	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4909.7	Semi standard non polar	33892256
Peumoside,3TMS,isomer #35	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4919.8	Semi standard non polar	33892256
Peumoside,3TMS,isomer #36	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	4918.9	Semi standard non polar	33892256
Peumoside,3TMS,isomer #37	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	4937.0	Semi standard non polar	33892256
Peumoside,3TMS,isomer #38	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	4910.0	Semi standard non polar	33892256
Peumoside,3TMS,isomer #39	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4864.2	Semi standard non polar	33892256
Peumoside,3TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	4884.4	Semi standard non polar	33892256
Peumoside,3TMS,isomer #40	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4911.9	Semi standard non polar	33892256
Peumoside,3TMS,isomer #41	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	4907.6	Semi standard non polar	33892256
Peumoside,3TMS,isomer #42	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4843.1	Semi standard non polar	33892256
Peumoside,3TMS,isomer #43	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4902.3	Semi standard non polar	33892256
Peumoside,3TMS,isomer #44	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4861.4	Semi standard non polar	33892256
Peumoside,3TMS,isomer #45	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4870.8	Semi standard non polar	33892256
Peumoside,3TMS,isomer #46	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	4870.1	Semi standard non polar	33892256
Peumoside,3TMS,isomer #47	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	4964.8	Semi standard non polar	33892256
Peumoside,3TMS,isomer #48	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4911.9	Semi standard non polar	33892256
Peumoside,3TMS,isomer #49	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4966.5	Semi standard non polar	33892256
Peumoside,3TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4822.3	Semi standard non polar	33892256
Peumoside,3TMS,isomer #50	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4917.6	Semi standard non polar	33892256
Peumoside,3TMS,isomer #51	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4925.9	Semi standard non polar	33892256
Peumoside,3TMS,isomer #52	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	4927.4	Semi standard non polar	33892256
Peumoside,3TMS,isomer #53	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4931.7	Semi standard non polar	33892256
Peumoside,3TMS,isomer #54	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4944.5	Semi standard non polar	33892256
Peumoside,3TMS,isomer #55	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	4930.6	Semi standard non polar	33892256
Peumoside,3TMS,isomer #56	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	4950.9	Semi standard non polar	33892256
Peumoside,3TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4873.4	Semi standard non polar	33892256
Peumoside,3TMS,isomer #7	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	4851.4	Semi standard non polar	33892256
Peumoside,3TMS,isomer #8	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	4842.1	Semi standard non polar	33892256
Peumoside,3TMS,isomer #9	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	4834.3	Semi standard non polar	33892256
Peumoside,4TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	4763.3	Semi standard non polar	33892256
Peumoside,4TMS,isomer #10	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	4769.5	Semi standard non polar	33892256
Peumoside,4TMS,isomer #11	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4685.4	Semi standard non polar	33892256
Peumoside,4TMS,isomer #12	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4768.0	Semi standard non polar	33892256
Peumoside,4TMS,isomer #13	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4691.2	Semi standard non polar	33892256
Peumoside,4TMS,isomer #14	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4714.6	Semi standard non polar	33892256
Peumoside,4TMS,isomer #15	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	4702.0	Semi standard non polar	33892256
Peumoside,4TMS,isomer #16	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	4748.4	Semi standard non polar	33892256
Peumoside,4TMS,isomer #17	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	4719.5	Semi standard non polar	33892256
Peumoside,4TMS,isomer #18	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4651.1	Semi standard non polar	33892256
Peumoside,4TMS,isomer #19	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4714.0	Semi standard non polar	33892256
Peumoside,4TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	4732.1	Semi standard non polar	33892256
Peumoside,4TMS,isomer #20	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	4700.4	Semi standard non polar	33892256
Peumoside,4TMS,isomer #21	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4644.0	Semi standard non polar	33892256
Peumoside,4TMS,isomer #22	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4688.5	Semi standard non polar	33892256
Peumoside,4TMS,isomer #23	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4646.9	Semi standard non polar	33892256
Peumoside,4TMS,isomer #24	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4664.3	Semi standard non polar	33892256
Peumoside,4TMS,isomer #25	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	4652.2	Semi standard non polar	33892256
Peumoside,4TMS,isomer #26	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	4781.9	Semi standard non polar	33892256
Peumoside,4TMS,isomer #27	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4688.8	Semi standard non polar	33892256
Peumoside,4TMS,isomer #28	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4780.3	Semi standard non polar	33892256
Peumoside,4TMS,isomer #29	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4708.1	Semi standard non polar	33892256
Peumoside,4TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	4700.5	Semi standard non polar	33892256
Peumoside,4TMS,isomer #30	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4735.7	Semi standard non polar	33892256
Peumoside,4TMS,isomer #31	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	4719.2	Semi standard non polar	33892256
Peumoside,4TMS,isomer #32	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4733.4	Semi standard non polar	33892256
Peumoside,4TMS,isomer #33	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4761.3	Semi standard non polar	33892256
Peumoside,4TMS,isomer #34	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	4753.2	Semi standard non polar	33892256
Peumoside,4TMS,isomer #35	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	4759.9	Semi standard non polar	33892256
Peumoside,4TMS,isomer #36	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	4873.0	Semi standard non polar	33892256
Peumoside,4TMS,isomer #37	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	4846.3	Semi standard non polar	33892256
Peumoside,4TMS,isomer #38	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4759.4	Semi standard non polar	33892256
Peumoside,4TMS,isomer #39	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4841.0	Semi standard non polar	33892256
Peumoside,4TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4639.7	Semi standard non polar	33892256
Peumoside,4TMS,isomer #40	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	4811.7	Semi standard non polar	33892256
Peumoside,4TMS,isomer #41	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4725.4	Semi standard non polar	33892256
Peumoside,4TMS,isomer #42	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4810.7	Semi standard non polar	33892256
Peumoside,4TMS,isomer #43	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4736.3	Semi standard non polar	33892256
Peumoside,4TMS,isomer #44	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4767.5	Semi standard non polar	33892256
Peumoside,4TMS,isomer #45	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	4747.2	Semi standard non polar	33892256
Peumoside,4TMS,isomer #46	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	4846.0	Semi standard non polar	33892256
Peumoside,4TMS,isomer #47	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4758.5	Semi standard non polar	33892256
Peumoside,4TMS,isomer #48	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4842.9	Semi standard non polar	33892256
Peumoside,4TMS,isomer #49	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4778.0	Semi standard non polar	33892256
Peumoside,4TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4691.7	Semi standard non polar	33892256
Peumoside,4TMS,isomer #50	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4805.8	Semi standard non polar	33892256
Peumoside,4TMS,isomer #51	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	4789.5	Semi standard non polar	33892256
Peumoside,4TMS,isomer #52	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4801.3	Semi standard non polar	33892256
Peumoside,4TMS,isomer #53	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4826.4	Semi standard non polar	33892256
Peumoside,4TMS,isomer #54	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	4813.0	Semi standard non polar	33892256
Peumoside,4TMS,isomer #55	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	4820.1	Semi standard non polar	33892256
Peumoside,4TMS,isomer #56	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	4826.5	Semi standard non polar	33892256
Peumoside,4TMS,isomer #57	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4742.7	Semi standard non polar	33892256
Peumoside,4TMS,isomer #58	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4824.5	Semi standard non polar	33892256
Peumoside,4TMS,isomer #59	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4761.1	Semi standard non polar	33892256
Peumoside,4TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	4765.1	Semi standard non polar	33892256
Peumoside,4TMS,isomer #60	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4788.0	Semi standard non polar	33892256
Peumoside,4TMS,isomer #61	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	4772.9	Semi standard non polar	33892256
Peumoside,4TMS,isomer #62	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4729.5	Semi standard non polar	33892256
Peumoside,4TMS,isomer #63	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4751.5	Semi standard non polar	33892256
Peumoside,4TMS,isomer #64	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	4744.6	Semi standard non polar	33892256
Peumoside,4TMS,isomer #65	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	4756.3	Semi standard non polar	33892256
Peumoside,4TMS,isomer #66	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4819.8	Semi standard non polar	33892256
Peumoside,4TMS,isomer #67	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4837.2	Semi standard non polar	33892256
Peumoside,4TMS,isomer #68	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	4831.7	Semi standard non polar	33892256
Peumoside,4TMS,isomer #69	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	4840.1	Semi standard non polar	33892256
Peumoside,4TMS,isomer #7	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	4729.3	Semi standard non polar	33892256
Peumoside,4TMS,isomer #70	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	4849.5	Semi standard non polar	33892256
Peumoside,4TMS,isomer #8	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4661.7	Semi standard non polar	33892256
Peumoside,4TMS,isomer #9	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4726.6	Semi standard non polar	33892256
Peumoside,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	5406.0	Semi standard non polar	33892256
Peumoside,1TBDMS,isomer #2	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	5474.5	Semi standard non polar	33892256
Peumoside,1TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	5445.1	Semi standard non polar	33892256
Peumoside,1TBDMS,isomer #4	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	5465.5	Semi standard non polar	33892256
Peumoside,1TBDMS,isomer #5	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3)OC2=C1	5464.1	Semi standard non polar	33892256
Peumoside,1TBDMS,isomer #6	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3)OC2=C1	5436.8	Semi standard non polar	33892256
Peumoside,1TBDMS,isomer #7	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	5453.6	Semi standard non polar	33892256
Peumoside,1TBDMS,isomer #8	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	5422.3	Semi standard non polar	33892256
Peumoside,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	5469.9	Semi standard non polar	33892256
Peumoside,2TBDMS,isomer #10	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	5494.9	Semi standard non polar	33892256
Peumoside,2TBDMS,isomer #11	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3)OC2=C1	5482.2	Semi standard non polar	33892256
Peumoside,2TBDMS,isomer #12	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3)OC2=C1	5445.8	Semi standard non polar	33892256
Peumoside,2TBDMS,isomer #13	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	5464.3	Semi standard non polar	33892256
Peumoside,2TBDMS,isomer #14	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	5461.3	Semi standard non polar	33892256
Peumoside,2TBDMS,isomer #15	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	5453.7	Semi standard non polar	33892256
Peumoside,2TBDMS,isomer #16	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3)OC2=C1	5444.7	Semi standard non polar	33892256
Peumoside,2TBDMS,isomer #17	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3)OC2=C1	5409.8	Semi standard non polar	33892256
Peumoside,2TBDMS,isomer #18	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	5419.9	Semi standard non polar	33892256
Peumoside,2TBDMS,isomer #19	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	5466.8	Semi standard non polar	33892256
Peumoside,2TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	5432.6	Semi standard non polar	33892256
Peumoside,2TBDMS,isomer #20	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3)OC2=C1	5452.2	Semi standard non polar	33892256
Peumoside,2TBDMS,isomer #21	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3)OC2=C1	5416.2	Semi standard non polar	33892256
Peumoside,2TBDMS,isomer #22	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	5435.0	Semi standard non polar	33892256
Peumoside,2TBDMS,isomer #23	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3)OC2=C1	5478.1	Semi standard non polar	33892256
Peumoside,2TBDMS,isomer #24	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C3)OC2=C1	5463.2	Semi standard non polar	33892256
Peumoside,2TBDMS,isomer #25	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	5463.4	Semi standard non polar	33892256
Peumoside,2TBDMS,isomer #26	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3)OC2=C1	5443.2	Semi standard non polar	33892256
Peumoside,2TBDMS,isomer #27	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	5458.0	Semi standard non polar	33892256
Peumoside,2TBDMS,isomer #28	COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	5463.4	Semi standard non polar	33892256
Peumoside,2TBDMS,isomer #3	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	5434.2	Semi standard non polar	33892256
Peumoside,2TBDMS,isomer #4	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	5462.6	Semi standard non polar	33892256
Peumoside,2TBDMS,isomer #5	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3)OC2=C1	5460.1	Semi standard non polar	33892256
Peumoside,2TBDMS,isomer #6	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3)OC2=C1	5429.4	Semi standard non polar	33892256
Peumoside,2TBDMS,isomer #7	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	5426.8	Semi standard non polar	33892256
Peumoside,2TBDMS,isomer #8	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	5480.6	Semi standard non polar	33892256
Peumoside,2TBDMS,isomer #9	COC1=CC(O)=C2C(=O)C(OC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3)OC2=C1	5490.2	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 - Peumoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-057i-5200190000-6beb2b3f86e0bcc64460	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peumoside GC-MS (1 TMS) - 70eV, Positive	splash10-0a4j-6200039000-572093c76809a9780b1a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peumoside GC-MS ("Peumoside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peumoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peumoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peumoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peumoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peumoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peumoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peumoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peumoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peumoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peumoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peumoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peumoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peumoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peumoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peumoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peumoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peumoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peumoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peumoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peumoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peumoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peumoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peumoside 10V, Positive-QTOF	splash10-0002-0111940000-67ab6e56c84776d5d3d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peumoside 20V, Positive-QTOF	splash10-014i-0209700000-cb0a231542f5215ffb6d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peumoside 40V, Positive-QTOF	splash10-014i-1429200000-28658c5025e7795c9b17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peumoside 10V, Negative-QTOF	splash10-01r7-3402890000-9eafee342fceaaf6dd29	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peumoside 20V, Negative-QTOF	splash10-002b-0321920000-3be0cc7fe3d33325c66d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peumoside 40V, Negative-QTOF	splash10-07bg-5519100000-7f4bc9e27484e7b45f3f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peumoside 10V, Negative-QTOF	splash10-0006-0000090000-c678c434a3dc943f38fc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peumoside 20V, Negative-QTOF	splash10-0006-0300190000-236ceb42214869c48e20	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peumoside 40V, Negative-QTOF	splash10-0gbc-1911120000-12c6a05d009feff466b7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peumoside 10V, Positive-QTOF	splash10-0002-0000090000-54e89fd530db4e77b6eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peumoside 20V, Positive-QTOF	splash10-0002-0000090000-33b9c1cbfea122ceb55d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peumoside 40V, Positive-QTOF	splash10-014i-2901050000-ba84dbef4730e5c95290	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB018858

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752604

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 Peumoside (HMDB0039308)

MOL for HMDB0039308 (Peumoside)

3D MOL for HMDB0039308 (Peumoside)

3D SDF for HMDB0039308 (Peumoside)

3D-SDF for HMDB0039308 (Peumoside)

PDB for HMDB0039308 (Peumoside)

3D PDB for HMDB0039308 (Peumoside)

SMILES for HMDB0039308 (Peumoside)

INCHI for HMDB0039308 (Peumoside)

Structure for HMDB0039308 (Peumoside)

3D Structure for HMDB0039308 (Peumoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra