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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:41:21 UTC

Update Date

2022-03-07 02:57:11 UTC

HMDB ID

HMDB0041764

Secondary Accession Numbers

HMDB41764

Metabolite Identification

Common Name

Peonidin 3-sambubioside

Description

Peonidin 3-sambubioside belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Thus, peonidin 3-sambubioside is considered to be a flavonoid. Based on a literature review a significant number of articles have been published on Peonidin 3-sambubioside.

Structure

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

  Mrv0541 02271201272D          

 42 46  0  0  1  0            999 V2000
    1.6331    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    1.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    3.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    3.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    0.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -0.3732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2248   -0.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -1.6107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9393   -2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -2.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -2.0232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5103   -2.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -1.6107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9186   -2.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -0.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9186   -0.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331   -0.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6331   -1.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620   -1.6107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7765   -2.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620   -0.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7765   -0.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -0.3732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3475    0.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682   -0.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972    2.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    2.1018    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  6  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  6  0  0  0
 11 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  2  0  0  0  0
 10 42  1  0  0  0  0
M  CHG  1  42   1
M  END

HMDB0041764
     RDKit          3D
Peonidin 3-sambubioside
 73 77  0  0  0  0  0  0  0  0999 V2000
   -3.4077   -4.1528    3.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088   -4.5946    2.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373   -3.8121    1.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938   -2.4881    1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149   -1.7031    0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9356   -0.2895    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931    0.1701    1.6508 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.2026    1.3992    1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1078    1.8181    2.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5220    3.1173    2.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4282    3.5437    3.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560    4.0370    1.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598    3.6839    0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540    4.5773   -0.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502    2.3518    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569    1.9241   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335    0.5818   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521    0.1786   -1.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568    0.9305   -2.1215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1746    0.2343   -3.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854    0.8681   -4.4091 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0673   -0.0143   -5.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466   -1.2711   -5.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895    0.9353   -4.3024 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3348    1.7728   -5.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340    1.6574   -3.0038 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6074    1.6834   -2.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767    0.9231   -1.8910 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8826    1.3599   -0.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    0.4193    0.2285 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5071    0.3437    1.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232   -0.6887    2.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889   -0.4931    2.8287 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4261   -1.6277    3.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766   -0.4261    1.6647 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4703   -0.2314    2.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402    0.7951    0.8414 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7254    1.0856   -0.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643   -2.3611   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730   -3.7282    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616   -4.4500    1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049   -5.8044    1.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937   -5.0241    4.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0060   -3.3181    3.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619   -3.9162    4.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8814   -1.9955    2.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4636    1.0819    3.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4248    3.5130    3.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4000    5.0750    1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323    5.5451   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937    2.6471   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0190    1.8740   -4.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331   -0.1871   -5.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348    0.4462   -6.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759   -1.8467   -6.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2619    1.2710   -6.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617    2.6950   -3.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885    1.8480   -3.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -0.1499   -1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348   -0.5869   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852   -0.6607    3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -1.6571    1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382    0.4381    3.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380   -1.9543    3.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234   -1.3077    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8034    0.6881    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750    1.6101    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884    2.0266   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725   -1.8384   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163   -4.1788   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -6.3163    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
  5 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41  3  1  0
 17  6  1  0
 28 19  1  0
 37 30  1  0
 15  8  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  9 47  1  0
 11 48  1  0
 12 49  1  0
 14 50  1  0
 16 51  1  0
 19 52  1  6
 21 53  1  6
 22 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  1
 25 58  1  0
 26 59  1  6
 27 60  1  0
 28 61  1  1
 30 62  1  6
 32 63  1  0
 32 64  1  0
 33 65  1  1
 34 66  1  0
 35 67  1  6
 36 68  1  0
 37 69  1  1
 38 70  1  0
 39 71  1  0
 40 72  1  0
 42 73  1  0
M  CHG  1   7   1
M  END

  Mrv0541 02271201272D          

 42 46  0  0  1  0            999 V2000
    1.6331    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    1.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    3.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    3.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    0.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -0.3732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2248   -0.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0620   -1.6107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.7765   -0.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3475    0.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682   -0.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972    2.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    2.1018    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  6  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  6  0  0  0
 11 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  2  0  0  0  0
 10 42  1  0  0  0  0
M  CHG  1  42   1
M  END
> <DATABASE_ID>
HMDB0041764

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-37-17-4-10(2-3-13(17)30)24-18(7-12-14(31)5-11(29)6-16(12)39-24)40-27-25(22(35)21(34)19(8-28)41-27)42-26-23(36)20(33)15(32)9-38-26/h2-7,15,19-23,25-28,32-36H,8-9H2,1H3,(H2-,29,30,31)/p+1/t15-,19-,20+,21-,22+,23-,25-,26+,27-/m1/s1

> <INCHI_KEY>
PYUGATAPBPHGFK-UVSNCIQKSA-O

> <FORMULA>
C27H31O15

> <MOLECULAR_WEIGHT>
595.526

> <EXACT_MASS>
595.166295322

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
56.905072190681786

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-1.0255000000000005

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.538789446102224

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.395522207792117

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580682626249

> <JCHEM_POLAR_SURFACE_AREA>
241.35999999999996

> <JCHEM_REFRACTIVITY>
147.19060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041764
     RDKit          3D
Peonidin 3-sambubioside
 73 77  0  0  0  0  0  0  0  0999 V2000
   -3.4077   -4.1528    3.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088   -4.5946    2.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373   -3.8121    1.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938   -2.4881    1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149   -1.7031    0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9356   -0.2895    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931    0.1701    1.6508 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.2026    1.3992    1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1078    1.8181    2.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5220    3.1173    2.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4282    3.5437    3.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560    4.0370    1.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598    3.6839    0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540    4.5773   -0.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502    2.3518    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569    1.9241   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335    0.5818   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521    0.1786   -1.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568    0.9305   -2.1215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1746    0.2343   -3.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854    0.8681   -4.4091 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0673   -0.0143   -5.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466   -1.2711   -5.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895    0.9353   -4.3024 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3348    1.7728   -5.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340    1.6574   -3.0038 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6074    1.6834   -2.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767    0.9231   -1.8910 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8826    1.3599   -0.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    0.4193    0.2285 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5071    0.3437    1.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232   -0.6887    2.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889   -0.4931    2.8287 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4261   -1.6277    3.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766   -0.4261    1.6647 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4703   -0.2314    2.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402    0.7951    0.8414 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7254    1.0856   -0.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643   -2.3611   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730   -3.7282    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616   -4.4500    1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049   -5.8044    1.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937   -5.0241    4.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0060   -3.3181    3.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619   -3.9162    4.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8814   -1.9955    2.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4636    1.0819    3.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4248    3.5130    3.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4000    5.0750    1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323    5.5451   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937    2.6471   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129    1.9807   -2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190    1.8740   -4.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331   -0.1871   -5.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348    0.4462   -6.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759   -1.8467   -6.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3664   -0.0571   -4.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619    1.2710   -6.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617    2.6950   -3.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885    1.8480   -3.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -0.1499   -1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348   -0.5869   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852   -0.6607    3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -1.6571    1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382    0.4381    3.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380   -1.9543    3.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234   -1.3077    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8034    0.6881    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750    1.6101    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884    2.0266   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725   -1.8384   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163   -4.1788   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -6.3163    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
  5 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41  3  1  0
 17  6  1  0
 28 19  1  0
 37 30  1  0
 15  8  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  9 47  1  0
 11 48  1  0
 12 49  1  0
 14 50  1  0
 16 51  1  0
 19 52  1  6
 21 53  1  6
 22 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  1
 25 58  1  0
 26 59  1  6
 27 60  1  0
 28 61  1  1
 30 62  1  6
 32 63  1  0
 32 64  1  0
 33 65  1  1
 34 66  1  0
 35 67  1  6
 36 68  1  0
 37 69  1  1
 38 70  1  0
 39 71  1  0
 40 72  1  0
 42 73  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0       3.048   1.613   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.048   3.153   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.715   3.923   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.715   5.463   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.048   6.233   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.381   6.233   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.953   5.463   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.953   3.923   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.381   3.153   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.286   3.153   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.286   1.613   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.953   0.843   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.953  -0.697   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.286  -1.467   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.286  -3.007   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.620  -3.777   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.620  -5.317   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.953  -3.777   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.953  -5.317   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.381  -3.007   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.715  -3.777   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.381  -1.467   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.715  -0.697   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.048  -1.467   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.048  -3.007   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.382  -3.777   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.716  -3.007   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.049  -3.777   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.716  -1.467   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.049  -0.697   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.382  -0.697   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.382   0.843   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.620   0.843   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.954   1.613   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.287   0.843   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.287  -0.697   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.621   1.613   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.621   3.153   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -8.955   3.923   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.287   3.923   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.954   3.153   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.620   3.923   0.000  0.00  0.00           O+1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    3                                                       
CONECT   10    8   11   42                                                  
CONECT   11   10   12   33                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   13   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24   32                                                  
CONECT   32   31                                                            
CONECT   33   11   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   34   42                                                  
CONECT   42   41   10                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0041764
HETATM    1  C1  UNL     1      -3.408  -4.153   3.935  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.509  -4.595   2.955  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.937  -3.812   1.969  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.194  -2.488   1.838  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.615  -1.703   0.842  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.936  -0.290   0.753  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.793   0.170   1.651  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -3.203   1.399   1.734  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.108   1.818   2.704  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.522   3.117   2.770  1.00  0.00           C  
HETATM   11  O3  UNL     1      -5.428   3.544   3.739  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.056   4.037   1.882  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.160   3.684   0.900  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.654   4.577  -0.028  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.750   2.352   0.852  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.857   1.924  -0.101  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.434   0.582  -0.163  1.00  0.00           C  
HETATM   18  O5  UNL     1      -0.552   0.179  -1.109  1.00  0.00           O  
HETATM   19  C14 UNL     1       0.057   0.931  -2.121  1.00  0.00           C  
HETATM   20  O6  UNL     1      -0.175   0.234  -3.309  1.00  0.00           O  
HETATM   21  C15 UNL     1       0.385   0.868  -4.409  1.00  0.00           C  
HETATM   22  C16 UNL     1       0.067  -0.014  -5.621  1.00  0.00           C  
HETATM   23  O7  UNL     1       0.647  -1.271  -5.388  1.00  0.00           O  
HETATM   24  C17 UNL     1       1.889   0.935  -4.302  1.00  0.00           C  
HETATM   25  O8  UNL     1       2.335   1.773  -5.335  1.00  0.00           O  
HETATM   26  C18 UNL     1       2.234   1.657  -3.004  1.00  0.00           C  
HETATM   27  O9  UNL     1       3.607   1.683  -2.879  1.00  0.00           O  
HETATM   28  C19 UNL     1       1.577   0.923  -1.891  1.00  0.00           C  
HETATM   29  O10 UNL     1       1.883   1.360  -0.618  1.00  0.00           O  
HETATM   30  C20 UNL     1       2.409   0.419   0.228  1.00  0.00           C  
HETATM   31  O11 UNL     1       1.507   0.344   1.321  1.00  0.00           O  
HETATM   32  C21 UNL     1       1.823  -0.689   2.183  1.00  0.00           C  
HETATM   33  C22 UNL     1       3.189  -0.493   2.829  1.00  0.00           C  
HETATM   34  O12 UNL     1       3.426  -1.628   3.603  1.00  0.00           O  
HETATM   35  C23 UNL     1       4.177  -0.426   1.665  1.00  0.00           C  
HETATM   36  O13 UNL     1       5.470  -0.231   2.075  1.00  0.00           O  
HETATM   37  C24 UNL     1       3.740   0.795   0.841  1.00  0.00           C  
HETATM   38  O14 UNL     1       4.725   1.086  -0.060  1.00  0.00           O  
HETATM   39  C25 UNL     1      -0.764  -2.361  -0.001  1.00  0.00           C  
HETATM   40  C26 UNL     1      -0.473  -3.728   0.100  1.00  0.00           C  
HETATM   41  C27 UNL     1      -1.062  -4.450   1.087  1.00  0.00           C  
HETATM   42  O15 UNL     1      -0.805  -5.804   1.227  1.00  0.00           O  
HETATM   43  H1  UNL     1      -4.094  -5.024   4.145  1.00  0.00           H  
HETATM   44  H2  UNL     1      -4.006  -3.318   3.563  1.00  0.00           H  
HETATM   45  H3  UNL     1      -2.862  -3.916   4.875  1.00  0.00           H  
HETATM   46  H4  UNL     1      -2.881  -1.996   2.536  1.00  0.00           H  
HETATM   47  H5  UNL     1      -4.464   1.082   3.395  1.00  0.00           H  
HETATM   48  H6  UNL     1      -6.425   3.513   3.548  1.00  0.00           H  
HETATM   49  H7  UNL     1      -4.400   5.075   1.948  1.00  0.00           H  
HETATM   50  H8  UNL     1      -2.932   5.545  -0.015  1.00  0.00           H  
HETATM   51  H9  UNL     1      -1.494   2.647  -0.794  1.00  0.00           H  
HETATM   52  H10 UNL     1      -0.213   1.981  -2.179  1.00  0.00           H  
HETATM   53  H11 UNL     1      -0.019   1.874  -4.529  1.00  0.00           H  
HETATM   54  H12 UNL     1      -1.033  -0.187  -5.709  1.00  0.00           H  
HETATM   55  H13 UNL     1       0.435   0.446  -6.555  1.00  0.00           H  
HETATM   56  H14 UNL     1       0.476  -1.847  -6.184  1.00  0.00           H  
HETATM   57  H15 UNL     1       2.366  -0.057  -4.352  1.00  0.00           H  
HETATM   58  H16 UNL     1       2.262   1.271  -6.184  1.00  0.00           H  
HETATM   59  H17 UNL     1       1.862   2.695  -3.137  1.00  0.00           H  
HETATM   60  H18 UNL     1       3.989   1.848  -3.775  1.00  0.00           H  
HETATM   61  H19 UNL     1       1.851  -0.150  -1.955  1.00  0.00           H  
HETATM   62  H20 UNL     1       2.535  -0.587  -0.225  1.00  0.00           H  
HETATM   63  H21 UNL     1       1.085  -0.661   3.001  1.00  0.00           H  
HETATM   64  H22 UNL     1       1.855  -1.657   1.655  1.00  0.00           H  
HETATM   65  H23 UNL     1       3.238   0.438   3.412  1.00  0.00           H  
HETATM   66  H24 UNL     1       4.338  -1.954   3.409  1.00  0.00           H  
HETATM   67  H25 UNL     1       4.023  -1.308   1.031  1.00  0.00           H  
HETATM   68  H26 UNL     1       5.803   0.688   1.959  1.00  0.00           H  
HETATM   69  H27 UNL     1       3.575   1.610   1.579  1.00  0.00           H  
HETATM   70  H28 UNL     1       4.688   2.027  -0.368  1.00  0.00           H  
HETATM   71  H29 UNL     1      -0.273  -1.838  -0.797  1.00  0.00           H  
HETATM   72  H30 UNL     1       0.216  -4.179  -0.612  1.00  0.00           H  
HETATM   73  H31 UNL     1      -1.258  -6.316   1.970  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4   41
CONECT    4    5   46
CONECT    5    6   39   39
CONECT    6    7    7   17
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   47
CONECT   10   11   12   12
CONECT   11   48
CONECT   12   13   49
CONECT   13   14   15   15
CONECT   14   50
CONECT   15   16
CONECT   16   17   17   51
CONECT   17   18
CONECT   18   19
CONECT   19   20   28   52
CONECT   20   21
CONECT   21   22   24   53
CONECT   22   23   54   55
CONECT   23   56
CONECT   24   25   26   57
CONECT   25   58
CONECT   26   27   28   59
CONECT   27   60
CONECT   28   29   61
CONECT   29   30
CONECT   30   31   37   62
CONECT   31   32
CONECT   32   33   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   40   71
CONECT   40   41   41   72
CONECT   41   42
CONECT   42   73
END

HMDB0041764
     RDKit          3D
Peonidin 3-sambubioside
 73 77  0  0  0  0  0  0  0  0999 V2000
   -3.4077   -4.1528    3.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088   -4.5946    2.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373   -3.8121    1.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938   -2.4881    1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149   -1.7031    0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9356   -0.2895    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931    0.1701    1.6508 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.2026    1.3992    1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1078    1.8181    2.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5220    3.1173    2.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4282    3.5437    3.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560    4.0370    1.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598    3.6839    0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540    4.5773   -0.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502    2.3518    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569    1.9241   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335    0.5818   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521    0.1786   -1.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568    0.9305   -2.1215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1746    0.2343   -3.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854    0.8681   -4.4091 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0673   -0.0143   -5.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466   -1.2711   -5.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895    0.9353   -4.3024 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3348    1.7728   -5.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340    1.6574   -3.0038 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6074    1.6834   -2.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767    0.9231   -1.8910 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8826    1.3599   -0.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    0.4193    0.2285 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5071    0.3437    1.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232   -0.6887    2.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889   -0.4931    2.8287 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4261   -1.6277    3.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766   -0.4261    1.6647 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4703   -0.2314    2.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402    0.7951    0.8414 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7254    1.0856   -0.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643   -2.3611   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730   -3.7282    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616   -4.4500    1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049   -5.8044    1.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937   -5.0241    4.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0060   -3.3181    3.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619   -3.9162    4.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8814   -1.9955    2.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4636    1.0819    3.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4248    3.5130    3.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4000    5.0750    1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323    5.5451   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937    2.6471   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129    1.9807   -2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190    1.8740   -4.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331   -0.1871   -5.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348    0.4462   -6.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759   -1.8467   -6.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3664   -0.0571   -4.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619    1.2710   -6.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617    2.6950   -3.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885    1.8480   -3.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -0.1499   -1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348   -0.5869   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852   -0.6607    3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -1.6571    1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382    0.4381    3.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380   -1.9543    3.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234   -1.3077    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8034    0.6881    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750    1.6101    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884    2.0266   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725   -1.8384   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163   -4.1788   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -6.3163    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
  5 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41  3  1  0
 17  6  1  0
 28 19  1  0
 37 30  1  0
 15  8  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  9 47  1  0
 11 48  1  0
 12 49  1  0
 14 50  1  0
 16 51  1  0
 19 52  1  6
 21 53  1  6
 22 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  1
 25 58  1  0
 26 59  1  6
 27 60  1  0
 28 61  1  1
 30 62  1  6
 32 63  1  0
 32 64  1  0
 33 65  1  1
 34 66  1  0
 35 67  1  6
 36 68  1  0
 37 69  1  1
 38 70  1  0
 39 71  1  0
 40 72  1  0
 42 73  1  0
M  CHG  1   7   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Peonidin 3-O-sambubioside	HMDB

Chemical Formula

C₂₇H₃₁O₁₅

Average Molecular Weight

595.526

Monoisotopic Molecular Weight

595.166295322

IUPAC Name

3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ⁴-chromen-1-ylium

Traditional Name

3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ⁴-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1

InChI Identifier

InChI=1S/C27H30O15/c1-37-17-4-10(2-3-13(17)30)24-18(7-12-14(31)5-11(29)6-16(12)39-24)40-27-25(22(35)21(34)19(8-28)41-27)42-26-23(36)20(33)15(32)9-38-26/h2-7,15,19-23,25-28,32-36H,8-9H2,1H3,(H2-,29,30,31)/p+1/t15-,19-,20+,21-,22+,23-,25-,26+,27-/m1/s1

InChI Key

PYUGATAPBPHGFK-UVSNCIQKSA-O

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
Hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
Methoxyphenol
1-benzopyran
Anisole
Phenoxy compound
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Oxane
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Polyol
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Primary alcohol
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 21987074)

Cellular substructure

Extracellular (HMDB: HMDB0041764)
Cytoplasm (HMDB: HMDB0041764)

Source

Exogenous

Exogenous (HMDB: HMDB0041764)

Food

Food (HMDB: HMDB0041764)

Endogenous

Plant

Plant (HMDB: HMDB0041764)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041764)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.95 g/L	ALOGPS
logP	0.11	ALOGPS
logP	-1	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.4	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	241.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	147.19 m³·mol⁻¹	ChemAxon
Polarizability	56.91 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]+	220.722	30932474
DeepCCS	[M-H]-	218.998	30932474
DeepCCS	[M-2H]-	253.031	30932474
DeepCCS	[M+Na]+	226.961	30932474
AllCCS	[M+H]+	231.5	32859911
AllCCS	[M+H-H2O]+	230.2	32859911
AllCCS	[M+NH4]+	232.8	32859911
AllCCS	[M+Na]+	233.1	32859911
AllCCS	[M-H]-	226.5	32859911
AllCCS	[M+Na-2H]-	228.5	32859911
AllCCS	[M+HCOO]-	230.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Peonidin 3-sambubioside	COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1	5629.1	Standard polar	33892256
Peonidin 3-sambubioside	COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1	5211.0	Standard non polar	33892256
Peonidin 3-sambubioside	COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1	5459.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Peonidin 3-sambubioside,1TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	5132.6	Semi standard non polar	33892256
Peonidin 3-sambubioside,1TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	5081.9	Semi standard non polar	33892256
Peonidin 3-sambubioside,1TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	5092.2	Semi standard non polar	33892256
Peonidin 3-sambubioside,1TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	5094.7	Semi standard non polar	33892256
Peonidin 3-sambubioside,1TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	5108.0	Semi standard non polar	33892256
Peonidin 3-sambubioside,1TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	5091.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,1TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	5094.9	Semi standard non polar	33892256
Peonidin 3-sambubioside,1TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	5109.5	Semi standard non polar	33892256
Peonidin 3-sambubioside,1TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	5127.0	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4966.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4913.0	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4939.5	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4909.7	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	4939.9	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4919.6	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4924.7	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4898.0	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4900.6	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4908.9	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	4919.6	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4961.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4892.9	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4903.9	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4887.4	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4894.7	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	4914.7	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4891.7	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4902.6	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	4928.2	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	4926.2	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4935.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4974.0	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4937.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #31	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4893.9	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #32	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4898.1	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	4912.5	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4907.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4915.5	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #36	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4934.5	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4965.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4962.9	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4988.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	4967.7	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4980.9	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4919.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4806.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4754.2	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4819.5	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	4771.9	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4786.1	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4830.6	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4798.7	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4854.0	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	4814.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4828.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4800.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4803.2	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4820.5	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	4786.1	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4804.9	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4813.7	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	4782.7	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4800.9	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	4834.6	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4834.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4815.9	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4741.1	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4784.9	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4751.1	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #31	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4722.0	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #32	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	4761.5	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4721.4	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4739.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4737.5	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #36	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4705.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #37	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	4759.2	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #38	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4712.0	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #39	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4729.0	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4770.7	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #40	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4780.7	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #41	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	4809.5	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #42	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4766.6	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #43	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4783.7	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #44	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	4773.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #45	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4733.1	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #46	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4749.4	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #47	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4794.6	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #48	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4807.9	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #49	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	4768.1	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4828.4	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #50	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4725.7	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #51	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4728.0	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #52	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	4732.0	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #53	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4700.4	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #54	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4720.5	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #55	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4709.1	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #56	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	4722.7	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #57	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4686.9	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #58	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4706.9	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #59	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	4766.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	4782.7	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #60	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4729.1	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #61	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4753.2	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #62	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4759.0	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #63	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4771.2	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #64	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	4742.6	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #65	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4711.6	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #66	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	4724.7	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #67	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4692.5	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #68	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4713.4	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #69	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	4716.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4801.0	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #70	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4681.2	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #71	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4700.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #72	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4756.9	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #73	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4763.4	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #74	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	4738.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #75	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	4759.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #76	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4742.5	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #77	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4750.6	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #78	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4734.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #79	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4740.6	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4791.6	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #80	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	4799.2	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #81	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4725.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #82	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	4739.1	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #83	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	4723.4	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #84	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4743.0	Semi standard non polar	33892256
Peonidin 3-sambubioside,3TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4765.4	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4686.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	4676.5	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #100	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4621.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #101	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	4611.2	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #102	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	4608.1	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #103	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4579.1	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #104	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4598.2	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #105	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4606.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #106	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4602.9	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #107	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	4590.7	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #108	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4651.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #109	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4642.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4694.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #110	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	4638.5	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #111	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	4657.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #112	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	4613.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #113	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4598.0	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #114	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4604.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #115	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4620.7	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #116	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4607.2	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #117	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	4603.0	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #118	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4601.1	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #119	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4591.2	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4678.2	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #120	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	4582.6	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #121	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	4652.2	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #122	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4635.5	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #123	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4631.2	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #124	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	4646.6	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #125	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	4627.6	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #126	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	4623.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4691.9	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	4657.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4674.0	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4682.6	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	4649.6	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4666.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	4698.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4665.7	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4696.2	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4684.7	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4678.9	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4652.5	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4694.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	4654.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4672.6	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4654.4	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4674.9	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	4639.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4653.0	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4654.2	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #31	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4663.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #32	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	4631.6	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4647.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	4680.9	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4677.1	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #36	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4660.7	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #37	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4729.1	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #38	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4743.5	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #39	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	4706.5	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4692.1	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #40	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4733.4	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #41	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4716.7	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #42	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	4677.0	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #43	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4703.5	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #44	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	4735.6	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #45	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4736.0	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #46	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4718.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #47	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4712.5	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #48	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	4674.5	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #49	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4703.5	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	4665.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #50	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	4708.4	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #51	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4711.1	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #52	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4691.4	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #53	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	4704.4	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #54	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4699.4	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #55	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4685.1	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #56	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4729.5	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #57	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4637.5	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #58	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4613.6	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #59	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	4642.2	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4679.7	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #60	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4616.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #61	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4629.9	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #62	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4656.7	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #63	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	4655.6	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #64	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4628.4	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #65	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4641.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #66	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	4633.7	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #67	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4605.2	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #68	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4613.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #69	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4645.9	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4702.6	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #70	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4639.9	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #71	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	4633.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #72	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4631.4	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #73	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	4633.9	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #74	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4605.5	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #75	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4617.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #76	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	4609.1	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #77	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4581.4	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #78	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4592.1	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #79	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4623.1	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4677.2	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #80	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4619.0	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #81	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	4608.2	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #82	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	4686.9	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #83	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4646.2	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #84	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4677.0	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #85	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4682.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #86	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4681.6	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #87	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	4668.2	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #88	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4653.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #89	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4644.1	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	4713.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #90	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	4635.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #91	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	4688.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #92	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4612.6	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #93	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	4626.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #94	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4612.0	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #95	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4616.1	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #96	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	4627.9	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #97	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4598.6	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #98	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4616.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,4TMS,isomer #99	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4625.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,1TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	5345.6	Semi standard non polar	33892256
Peonidin 3-sambubioside,1TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	5307.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,1TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	5291.9	Semi standard non polar	33892256
Peonidin 3-sambubioside,1TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	5280.9	Semi standard non polar	33892256
Peonidin 3-sambubioside,1TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	5309.7	Semi standard non polar	33892256
Peonidin 3-sambubioside,1TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O	5297.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,1TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5293.6	Semi standard non polar	33892256
Peonidin 3-sambubioside,1TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	5304.4	Semi standard non polar	33892256
Peonidin 3-sambubioside,1TBDMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	5327.4	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	5381.4	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	5302.6	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	5322.7	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	5299.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	5325.5	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O	5313.9	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5302.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	5305.7	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	5283.5	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	5294.0	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	5308.7	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	5362.0	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O	5301.1	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5292.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	5305.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	5284.5	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	5308.1	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O	5303.4	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5304.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	5343.0	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	5322.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O	5332.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	5361.1	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5320.4	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #31	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O	5330.4	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #32	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O	5312.2	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5317.4	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5319.8	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5301.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #36	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	5350.9	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	5342.7	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	5339.7	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	5374.3	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	5359.6	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5350.2	Semi standard non polar	33892256
Peonidin 3-sambubioside,2TBDMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	5322.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (Non-derivatized) - 70eV, Positive	splash10-00b9-5210290000-e3e9de62f248cebd6c56	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS ("Peonidin 3-sambubioside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	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 - Peonidin 3-sambubioside 10V, Positive-QTOF	splash10-0udj-0069520000-89b3e975bbc1f770b000	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-sambubioside 20V, Positive-QTOF	splash10-0udi-0149200000-371f563d33ed3d331f0d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-sambubioside 40V, Positive-QTOF	splash10-0uk9-1987000000-d0569327e21d94bd1ad8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-sambubioside 10V, Positive-QTOF	splash10-0i01-0003900000-69a386e53177c4575ee1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-sambubioside 20V, Positive-QTOF	splash10-0udj-0209810000-426b51eb64e0c9a60227	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-sambubioside 40V, Positive-QTOF	splash10-0002-2494110000-23de10cbfcff486abb47	2021-09-24	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

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 740	21987074	details

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

FDB029935

KNApSAcK ID

Not Available

Chemspider ID

30777643

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101006858

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for Peonidin 3-sambubioside (HMDB0041764)

MOL for HMDB0041764 (Peonidin 3-sambubioside)

3D MOL for HMDB0041764 (Peonidin 3-sambubioside)

3D SDF for HMDB0041764 (Peonidin 3-sambubioside)

3D-SDF for HMDB0041764 (Peonidin 3-sambubioside)

PDB for HMDB0041764 (Peonidin 3-sambubioside)

3D PDB for HMDB0041764 (Peonidin 3-sambubioside)

SMILES for HMDB0041764 (Peonidin 3-sambubioside)

INCHI for HMDB0041764 (Peonidin 3-sambubioside)

Structure for HMDB0041764 (Peonidin 3-sambubioside)

3D Structure for HMDB0041764 (Peonidin 3-sambubioside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra