Hmdb loader

Showing metabocard for Peonidin 3-sambubioside (HMDB0041764)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:41:21 UTC
Update Date2022-03-07 02:57:11 UTC
HMDB IDHMDB0041764
Secondary Accession Numbers
  • HMDB41764
Metabolite Identification
Common NamePeonidin 3-sambubioside
DescriptionPeonidin 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. Peonidin 3-sambubioside is a polyphenol metabolite detected in biological fluids. Peonidin 3-sambubioside is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563863700
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041764 (Peonidin 3-sambubioside)


  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
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   -3.3682   -0.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9393    2.1018    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  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
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 15 16  1  1  0  0  0
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 13 22  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
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 24 31  1  0  0  0  0
 31 32  1  6  0  0  0
 11 33  1  0  0  0  0
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 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
Download

3D MOL for HMDB0041764 (Peonidin 3-sambubioside)

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
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   -2.7502    2.3518    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0568    0.9305   -2.1215 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3854    0.8681   -4.4091 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
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    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
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    0.4348    0.4462   -6.5549 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
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    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
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 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
Download

3D SDF for HMDB0041764 (Peonidin 3-sambubioside)


  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
> <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

$$$$
Download

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

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
Download

PDB for HMDB0041764 (Peonidin 3-sambubioside)

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
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3D PDB for HMDB0041764 (Peonidin 3-sambubioside)

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
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SMILES for HMDB0041764 (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
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INCHI for HMDB0041764 (Peonidin 3-sambubioside)

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
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Peonidin 3-O-sambubiosideHMDB
Chemical FormulaC27H31O15
Average Molecular Weight595.526
Monoisotopic Molecular Weight595.166295322
IUPAC Name3-{[(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 Name3-{[(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 NumberNot 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 KeyPYUGATAPBPHGFK-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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentAnthocyanidin-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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.95 g/LALOGPS
logP0.11ALOGPS
logP-1ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)6.4ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area241.36 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity147.19 m³·mol⁻¹ChemAxon
Polarizability56.91 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+220.72230932474
DeepCCS[M-H]-218.99830932474
DeepCCS[M-2H]-253.03130932474
DeepCCS[M+Na]+226.96130932474
AllCCS[M+H]+231.532859911
AllCCS[M+H-H2O]+230.232859911
AllCCS[M+NH4]+232.832859911
AllCCS[M+Na]+233.132859911
AllCCS[M-H]-226.532859911
AllCCS[M+Na-2H]-228.532859911
AllCCS[M+HCOO]-230.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Peonidin 3-sambubiosideCOC1=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+]15629.1Standard polar33892256
Peonidin 3-sambubiosideCOC1=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+]15211.0Standard non polar33892256
Peonidin 3-sambubiosideCOC1=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+]15459.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Peonidin 3-sambubioside,1TMS,isomer #1COC1=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)C5132.6Semi standard non polar33892256
Peonidin 3-sambubioside,1TMS,isomer #2COC1=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=C1O5081.9Semi standard non polar33892256
Peonidin 3-sambubioside,1TMS,isomer #3COC1=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=C1O5092.2Semi standard non polar33892256
Peonidin 3-sambubioside,1TMS,isomer #4COC1=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=C1O5094.7Semi standard non polar33892256
Peonidin 3-sambubioside,1TMS,isomer #5COC1=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=C1O5108.0Semi standard non polar33892256
Peonidin 3-sambubioside,1TMS,isomer #6COC1=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=C1O5091.8Semi standard non polar33892256
Peonidin 3-sambubioside,1TMS,isomer #7COC1=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=C1O5094.9Semi standard non polar33892256
Peonidin 3-sambubioside,1TMS,isomer #8COC1=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=C1O5109.5Semi standard non polar33892256
Peonidin 3-sambubioside,1TMS,isomer #9COC1=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=C1O5127.0Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #1COC1=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)C4966.8Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #10COC1=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=C1O4913.0Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #11COC1=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=C1O4939.5Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #12COC1=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=C1O4909.7Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #13COC1=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=C1O4939.9Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #14COC1=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=C1O4919.6Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #15COC1=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=C1O4924.7Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #16COC1=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=C1O4898.0Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #17COC1=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=C1O4900.6Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #18COC1=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=C1O4908.9Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #19COC1=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=C1O4919.6Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #2COC1=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)C4961.3Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #20COC1=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=C1O4892.9Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #21COC1=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=C1O4903.9Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #22COC1=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=C1O4887.4Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #23COC1=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=C1O4894.7Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #24COC1=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=C1O4914.7Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #25COC1=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=C1O4891.7Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #26COC1=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=C1O4902.6Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #27COC1=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=C1O4928.2Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #28COC1=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=C1O4926.2Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #29COC1=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=C1O4935.3Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #3COC1=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)C4974.0Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #30COC1=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=C1O4937.3Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #31COC1=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=C1O4893.9Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #32COC1=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=C1O4898.1Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #33COC1=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=C1O4912.5Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #34COC1=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=C1O4907.8Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #35COC1=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=C1O4915.5Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #36COC1=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=C1O4934.5Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #4COC1=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)C4965.8Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #5COC1=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)C4962.9Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #6COC1=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)C4988.3Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #7COC1=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)C4967.7Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #8COC1=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)C4980.9Semi standard non polar33892256
Peonidin 3-sambubioside,2TMS,isomer #9COC1=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=C1O4919.3Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #1COC1=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)C4806.3Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #10COC1=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)C4754.2Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #11COC1=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)C4819.5Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #12COC1=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)C4771.9Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #13COC1=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)C4786.1Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #14COC1=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)C4830.6Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #15COC1=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)C4798.7Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #16COC1=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)C4854.0Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #17COC1=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)C4814.3Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #18COC1=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)C4828.8Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #19COC1=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)C4800.8Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #2COC1=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)C4803.2Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #20COC1=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)C4820.5Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #21COC1=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)C4786.1Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #22COC1=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)C4804.9Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #23COC1=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)C4813.7Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #24COC1=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)C4782.7Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #25COC1=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)C4800.9Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #26COC1=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)C4834.6Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #27COC1=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)C4834.8Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #28COC1=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)C4815.9Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #29COC1=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=C1O4741.1Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #3COC1=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)C4784.9Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #30COC1=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=C1O4751.1Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #31COC1=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=C1O4722.0Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #32COC1=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=C1O4761.5Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #33COC1=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=C1O4721.4Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #34COC1=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=C1O4739.3Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #35COC1=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=C1O4737.5Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #36COC1=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=C1O4705.8Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #37COC1=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=C1O4759.2Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #38COC1=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=C1O4712.0Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #39COC1=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=C1O4729.0Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #4COC1=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)C4770.7Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #40COC1=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=C1O4780.7Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #41COC1=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=C1O4809.5Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #42COC1=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=C1O4766.6Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #43COC1=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=C1O4783.7Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #44COC1=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=C1O4773.3Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #45COC1=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=C1O4733.1Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #46COC1=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=C1O4749.4Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #47COC1=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=C1O4794.6Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #48COC1=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=C1O4807.9Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #49COC1=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=C1O4768.1Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #5COC1=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)C4828.4Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #50COC1=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=C1O4725.7Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #51COC1=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=C1O4728.0Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #52COC1=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=C1O4732.0Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #53COC1=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=C1O4700.4Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #54COC1=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=C1O4720.5Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #55COC1=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=C1O4709.1Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #56COC1=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=C1O4722.7Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #57COC1=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=C1O4686.9Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #58COC1=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=C1O4706.9Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #59COC1=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=C1O4766.3Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #6COC1=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)C4782.7Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #60COC1=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=C1O4729.1Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #61COC1=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=C1O4753.2Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #62COC1=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=C1O4759.0Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #63COC1=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=C1O4771.2Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #64COC1=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=C1O4742.6Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #65COC1=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=C1O4711.6Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #66COC1=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=C1O4724.7Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #67COC1=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=C1O4692.5Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #68COC1=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=C1O4713.4Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #69COC1=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=C1O4716.3Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #7COC1=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)C4801.0Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #70COC1=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=C1O4681.2Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #71COC1=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=C1O4700.3Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #72COC1=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=C1O4756.9Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #73COC1=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=C1O4763.4Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #74COC1=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=C1O4738.8Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #75COC1=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=C1O4759.3Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #76COC1=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=C1O4742.5Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #77COC1=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=C1O4750.6Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #78COC1=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=C1O4734.3Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #79COC1=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=C1O4740.6Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #8COC1=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)C4791.6Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #80COC1=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=C1O4799.2Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #81COC1=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=C1O4725.8Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #82COC1=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=C1O4739.1Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #83COC1=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=C1O4723.4Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #84COC1=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=C1O4743.0Semi standard non polar33892256
Peonidin 3-sambubioside,3TMS,isomer #9COC1=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)C4765.4Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #1COC1=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)C4686.8Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #10COC1=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)C4676.5Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #100COC1=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=C1O4621.3Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #101COC1=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=C1O4611.2Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #102COC1=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=C1O4608.1Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #103COC1=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=C1O4579.1Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #104COC1=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=C1O4598.2Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #105COC1=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=C1O4606.3Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #106COC1=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=C1O4602.9Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #107COC1=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=C1O4590.7Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #108COC1=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=C1O4651.3Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #109COC1=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=C1O4642.3Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #11COC1=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)C4694.8Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #110COC1=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=C1O4638.5Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #111COC1=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=C1O4657.3Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #112COC1=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=C1O4613.8Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #113COC1=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=C1O4598.0Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #114COC1=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=C1O4604.3Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #115COC1=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=C1O4620.7Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #116COC1=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=C1O4607.2Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #117COC1=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=C1O4603.0Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #118COC1=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=C1O4601.1Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #119COC1=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=C1O4591.2Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #12COC1=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)C4678.2Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #120COC1=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=C1O4582.6Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #121COC1=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=C1O4652.2Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #122COC1=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=C1O4635.5Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #123COC1=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=C1O4631.2Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #124COC1=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=C1O4646.6Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #125COC1=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=C1O4627.6Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #126COC1=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=C1O4623.3Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #13COC1=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)C4691.9Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #14COC1=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)C4657.8Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #15COC1=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)C4674.0Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #16COC1=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)C4682.6Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #17COC1=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)C4649.6Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #18COC1=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)C4666.3Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #19COC1=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)C4698.3Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #2COC1=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)C4665.7Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #20COC1=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)C4696.2Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #21COC1=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)C4684.7Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #22COC1=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)C4678.9Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #23COC1=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)C4652.5Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #24COC1=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)C4694.8Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #25COC1=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)C4654.8Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #26COC1=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)C4672.6Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #27COC1=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)C4654.4Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #28COC1=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)C4674.9Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #29COC1=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)C4639.8Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #3COC1=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)C4653.0Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #30COC1=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)C4654.2Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #31COC1=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)C4663.8Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #32COC1=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)C4631.6Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #33COC1=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)C4647.3Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #34COC1=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)C4680.9Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #35COC1=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)C4677.1Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #36COC1=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)C4660.7Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #37COC1=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)C4729.1Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #38COC1=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)C4743.5Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #39COC1=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)C4706.5Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #4COC1=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)C4692.1Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #40COC1=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)C4733.4Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #41COC1=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)C4716.7Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #42COC1=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)C4677.0Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #43COC1=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)C4703.5Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #44COC1=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)C4735.6Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #45COC1=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)C4736.0Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #46COC1=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)C4718.3Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #47COC1=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)C4712.5Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #48COC1=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)C4674.5Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #49COC1=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)C4703.5Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #5COC1=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)C4665.8Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #50COC1=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)C4708.4Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #51COC1=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)C4711.1Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #52COC1=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)C4691.4Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #53COC1=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)C4704.4Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #54COC1=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)C4699.4Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #55COC1=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)C4685.1Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #56COC1=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)C4729.5Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #57COC1=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=C1O4637.5Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #58COC1=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=C1O4613.6Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #59COC1=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=C1O4642.2Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #6COC1=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)C4679.7Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #60COC1=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=C1O4616.8Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #61COC1=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=C1O4629.9Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #62COC1=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=C1O4656.7Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #63COC1=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=C1O4655.6Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #64COC1=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=C1O4628.4Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #65COC1=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=C1O4641.3Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #66COC1=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=C1O4633.7Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #67COC1=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=C1O4605.2Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #68COC1=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=C1O4613.8Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #69COC1=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=C1O4645.9Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #7COC1=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)C4702.6Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #70COC1=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=C1O4639.9Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #71COC1=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=C1O4633.8Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #72COC1=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=C1O4631.4Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #73COC1=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=C1O4633.9Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #74COC1=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=C1O4605.5Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #75COC1=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=C1O4617.8Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #76COC1=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=C1O4609.1Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #77COC1=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=C1O4581.4Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #78COC1=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=C1O4592.1Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #79COC1=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=C1O4623.1Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #8COC1=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)C4677.2Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #80COC1=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=C1O4619.0Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #81COC1=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=C1O4608.2Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #82COC1=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=C1O4686.9Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #83COC1=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=C1O4646.2Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #84COC1=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=C1O4677.0Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #85COC1=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=C1O4682.3Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #86COC1=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=C1O4681.6Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #87COC1=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=C1O4668.2Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #88COC1=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=C1O4653.3Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #89COC1=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=C1O4644.1Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #9COC1=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)C4713.3Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #90COC1=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=C1O4635.8Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #91COC1=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=C1O4688.8Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #92COC1=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=C1O4612.6Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #93COC1=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=C1O4626.3Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #94COC1=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=C1O4612.0Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #95COC1=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=C1O4616.1Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #96COC1=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=C1O4627.9Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #97COC1=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=C1O4598.6Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #98COC1=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=C1O4616.8Semi standard non polar33892256
Peonidin 3-sambubioside,4TMS,isomer #99COC1=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=C1O4625.3Semi standard non polar33892256
Peonidin 3-sambubioside,1TBDMS,isomer #1COC1=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)C5345.6Semi standard non polar33892256
Peonidin 3-sambubioside,1TBDMS,isomer #2COC1=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=C1O5307.8Semi standard non polar33892256
Peonidin 3-sambubioside,1TBDMS,isomer #3COC1=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=C1O5291.9Semi standard non polar33892256
Peonidin 3-sambubioside,1TBDMS,isomer #4COC1=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=C1O5280.9Semi standard non polar33892256
Peonidin 3-sambubioside,1TBDMS,isomer #5COC1=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=C1O5309.7Semi standard non polar33892256
Peonidin 3-sambubioside,1TBDMS,isomer #6COC1=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=C1O5297.8Semi standard non polar33892256
Peonidin 3-sambubioside,1TBDMS,isomer #7COC1=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=C1O5293.6Semi standard non polar33892256
Peonidin 3-sambubioside,1TBDMS,isomer #8COC1=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=C1O5304.4Semi standard non polar33892256
Peonidin 3-sambubioside,1TBDMS,isomer #9COC1=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=C1O5327.4Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #1COC1=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)C5381.4Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #10COC1=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=C1O5302.6Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #11COC1=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=C1O5322.7Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #12COC1=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=C1O5299.8Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #13COC1=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=C1O5325.5Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #14COC1=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=C1O5313.9Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #15COC1=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=C1O5302.3Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #16COC1=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=C1O5305.7Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #17COC1=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=C1O5283.5Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #18COC1=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=C1O5294.0Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #19COC1=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=C1O5308.7Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #2COC1=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)C5362.0Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #20COC1=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=C1O5301.1Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #21COC1=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=C1O5292.8Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #22COC1=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=C1O5305.3Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #23COC1=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=C1O5284.5Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #24COC1=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=C1O5308.1Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #25COC1=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=C1O5303.4Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #26COC1=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=C1O5304.8Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #27COC1=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=C1O5343.0Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #28COC1=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=C1O5322.8Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #29COC1=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=C1O5332.8Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #3COC1=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)C5361.1Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #30COC1=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=C1O5320.4Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #31COC1=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=C1O5330.4Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #32COC1=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=C1O5312.2Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #33COC1=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=C1O5317.4Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #34COC1=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=C1O5319.8Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #35COC1=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=C1O5301.3Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #36COC1=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=C1O5350.9Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #4COC1=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)C5342.7Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #5COC1=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)C5339.7Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #6COC1=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)C5374.3Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #7COC1=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)C5359.6Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #8COC1=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)C5350.2Semi standard non polar33892256
Peonidin 3-sambubioside,2TBDMS,isomer #9COC1=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=C1O5322.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (Non-derivatized) - 70eV, Positivesplash10-00b9-5210290000-e3e9de62f248cebd6c562017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS ("Peonidin 3-sambubioside,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_1_8) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_1_9) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-sambubioside GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peonidin 3-sambubioside 10V, Positive-QTOFsplash10-0udj-0069520000-89b3e975bbc1f770b0002017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peonidin 3-sambubioside 20V, Positive-QTOFsplash10-0udi-0149200000-371f563d33ed3d331f0d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peonidin 3-sambubioside 40V, Positive-QTOFsplash10-0uk9-1987000000-d0569327e21d94bd1ad82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peonidin 3-sambubioside 10V, Positive-QTOFsplash10-0i01-0003900000-69a386e53177c4575ee12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peonidin 3-sambubioside 20V, Positive-QTOFsplash10-0udj-0209810000-426b51eb64e0c9a602272021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peonidin 3-sambubioside 40V, Positive-QTOFsplash10-0002-2494110000-23de10cbfcff486abb472021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 740 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029935
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101006858
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]