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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:14:50 UTC

Update Date

2022-03-07 02:55:35 UTC

HMDB ID

HMDB0037976

Secondary Accession Numbers

HMDB37976

Metabolite Identification

Common Name

Cyanidin 3-sambubioside

Description

Cyanidin 3-sambubioside, also known as cyanidin 3-xyloglucoside or sambicyanin, 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. Cyanidin 3-sambubioside is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Cyanidin 3-sambubioside.

Structure

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


  Mrv1652309042000392D          

 41 45  0  0  0  0            999 V2000
   -2.8570    1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    3.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.4429    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7151   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -3.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    0.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -2.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    2.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    2.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    2.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    2.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 41  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  CHG  1  17   1
M  END

HMDB0037976
     RDKit          3D
Cyanidin 3-sambubioside
 70 74  0  0  0  0  0  0  0  0999 V2000
    0.7115   -3.7929   -4.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661   -3.0324   -3.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -3.3239   -2.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671   -2.6715   -1.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932   -1.3173   -1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947   -0.7643   -0.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917    0.2491   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825    0.8855   -1.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817    1.9039   -1.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258    2.5843   -3.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9752    2.2636   -4.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401    3.6110   -3.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3951    3.9275   -2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3214    4.9660   -2.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2574    3.2613   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357    2.2193   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2290    1.6105    0.3117 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.3738    0.6107    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370   -0.0037    1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478   -1.0237    2.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979   -1.5286    3.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703   -1.0171    4.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -1.5754    5.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812    0.0169    4.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677    0.5625    4.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172    0.5099    2.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336   -1.2658   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846   -1.0502    0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626    0.1109    0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095    0.9826    1.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209    2.2556    1.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828    2.3766    1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001    2.7704    0.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886    1.1912    1.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8041    1.3088    3.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508   -0.1165    1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768   -0.4145    3.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175   -2.4953   -1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529   -3.4487   -0.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -3.1272   -2.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -4.3374   -2.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -3.9175   -5.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -3.3236   -3.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0842   -1.9656   -4.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094   -4.4176   -2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853   -0.9084   -2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773    0.6092   -2.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775    1.5815   -4.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805    4.1585   -4.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8867    5.2182   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8505    3.5062   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515   -1.4671    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407   -2.3397    3.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461   -1.2975    6.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2195    0.2105    5.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913    1.3262    2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789   -0.4063   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369    0.6455   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135    2.8847    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    2.6837    2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350    3.2457    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061    2.4389   -0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617    1.1231    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4380    0.5597    3.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989   -0.9415    1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302    0.3257    3.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966   -2.3163   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -4.3298   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202   -2.4720   -3.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581   -4.2857   -2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
  5 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 27 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  3  1  0
 18  7  1  0
 26 19  1  0
 36 29  1  0
 16  9  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  5 46  1  0
  8 47  1  0
 11 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 20 52  1  0
 21 53  1  0
 23 54  1  0
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 26 56  1  0
 27 57  1  0
 29 58  1  0
 31 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
 35 64  1  0
 36 65  1  0
 37 66  1  0
 38 67  1  0
 39 68  1  0
 40 69  1  0
 41 70  1  0
M  CHG  1  17   1
M  END


  Mrv1652309042000392D          

 41 45  0  0  0  0            999 V2000
   -2.8570    1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1435   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2870    1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7149    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    2.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    2.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    2.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 41  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  CHG  1  17   1
M  END
> <DATABASE_ID>
HMDB0037976

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p+1

> <INCHI_KEY>
ZPPQIOUITZSYAO-UHFFFAOYSA-O

> <FORMULA>
C26H29O15

> <MOLECULAR_WEIGHT>
581.4995

> <EXACT_MASS>
581.150645258

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
55.5681923786747

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-1.0571999999999988

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.457956983966169

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.388326660659691

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486922638145236

> <JCHEM_POLAR_SURFACE_AREA>
252.35999999999993

> <JCHEM_REFRACTIVITY>
142.70829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037976
     RDKit          3D
Cyanidin 3-sambubioside
 70 74  0  0  0  0  0  0  0  0999 V2000
    0.7115   -3.7929   -4.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661   -3.0324   -3.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -3.3239   -2.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671   -2.6715   -1.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932   -1.3173   -1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947   -0.7643   -0.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917    0.2491   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825    0.8855   -1.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817    1.9039   -1.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258    2.5843   -3.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9752    2.2636   -4.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401    3.6110   -3.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3951    3.9275   -2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3214    4.9660   -2.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2574    3.2613   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357    2.2193   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2290    1.6105    0.3117 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.3738    0.6107    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370   -0.0037    1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478   -1.0237    2.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979   -1.5286    3.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703   -1.0171    4.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -1.5754    5.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812    0.0169    4.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677    0.5625    4.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172    0.5099    2.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336   -1.2658   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846   -1.0502    0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626    0.1109    0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095    0.9826    1.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209    2.2556    1.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828    2.3766    1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001    2.7704    0.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886    1.1912    1.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8041    1.3088    3.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508   -0.1165    1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768   -0.4145    3.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175   -2.4953   -1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529   -3.4487   -0.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -3.1272   -2.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -4.3374   -2.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -3.9175   -5.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -3.3236   -3.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0842   -1.9656   -4.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094   -4.4176   -2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853   -0.9084   -2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773    0.6092   -2.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775    1.5815   -4.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805    4.1585   -4.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8867    5.2182   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8505    3.5062   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515   -1.4671    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407   -2.3397    3.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461   -1.2975    6.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2195    0.2105    5.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913    1.3262    2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789   -0.4063   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369    0.6455   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135    2.8847    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    2.6837    2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350    3.2457    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061    2.4389   -0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617    1.1231    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4380    0.5597    3.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989   -0.9415    1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302    0.3257    3.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966   -2.3163   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -4.3298   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202   -2.4720   -3.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581   -4.2857   -2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
  5 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 27 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  3  1  0
 18  7  1  0
 26 19  1  0
 36 29  1  0
 16  9  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  5 46  1  0
  8 47  1  0
 11 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 20 52  1  0
 21 53  1  0
 23 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 29 58  1  0
 31 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
 35 64  1  0
 36 65  1  0
 37 66  1  0
 38 67  1  0
 39 68  1  0
 40 69  1  0
 41 70  1  0
M  CHG  1  17   1
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  O   UNK     0      -5.333   1.926   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.333   0.386   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  -0.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -1.924   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.333  -2.693   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -1.924   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -0.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   0.386   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.335  -0.384   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.000   0.386   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.000   1.924   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.335   2.693   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.335   4.233   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   5.003   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.667   6.543   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -8.002  -2.693   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.667  -2.693   0.000  0.00  0.00           O+1
HETATM   18  C   UNK     0      -1.335  -1.924   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.000  -2.693   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.000  -4.233   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -5.003   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334  -6.543   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.333   0.384   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.333   1.926   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668   2.696   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.002   1.926   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334  -1.924   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -2.693   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -4.233   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.001  -5.003   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.000   6.543   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.000   5.006   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334   4.236   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334   2.696   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.667   1.926   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.001   2.696   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.001   4.233   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.333   5.003   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668   4.233   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.002   5.006   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.667   5.006   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   34                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   32                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16    4                                                            
CONECT   17    6   18                                                       
CONECT   18    9   17   19                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   23   25   36                                                  
CONECT   25   24   26   39                                                  
CONECT   26   25                                                            
CONECT   27   19   28                                                       
CONECT   28   27   29                                                       
CONECT   29   21   28   30                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   13   31   33                                                  
CONECT   33   32   34   41                                                  
CONECT   34   11   33   35                                                  
CONECT   35   34   36                                                       
CONECT   36   24   35   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   25   38   40                                                  
CONECT   40   39                                                            
CONECT   41   33                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0037976
HETATM    1  O1  UNL     1       0.711  -3.793  -4.740  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.066  -3.032  -3.840  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.470  -3.324  -2.463  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.167  -2.672  -1.442  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.193  -1.317  -1.308  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.695  -0.764  -0.399  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.592   0.249  -0.545  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.683   0.885  -1.786  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.582   1.904  -1.938  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.726   2.584  -3.150  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.975   2.264  -4.239  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.640   3.611  -3.284  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.395   3.928  -2.174  1.00  0.00           C  
HETATM   14  O5  UNL     1      -5.321   4.966  -2.306  1.00  0.00           O  
HETATM   15  C10 UNL     1      -4.257   3.261  -0.979  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.336   2.219  -0.828  1.00  0.00           C  
HETATM   17  O6  UNL     1      -3.229   1.610   0.312  1.00  0.00           O1+
HETATM   18  C12 UNL     1      -2.374   0.611   0.527  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.337  -0.004   1.849  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.548  -1.024   2.269  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.598  -1.529   3.549  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.470  -1.017   4.496  1.00  0.00           C  
HETATM   23  O7  UNL     1      -2.467  -1.575   5.768  1.00  0.00           O  
HETATM   24  C17 UNL     1      -3.281   0.017   4.096  1.00  0.00           C  
HETATM   25  O8  UNL     1      -4.168   0.563   5.000  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.217   0.510   2.811  1.00  0.00           C  
HETATM   27  C19 UNL     1       1.634  -1.266  -0.820  1.00  0.00           C  
HETATM   28  O9  UNL     1       1.685  -1.050   0.550  1.00  0.00           O  
HETATM   29  C20 UNL     1       2.363   0.111   0.858  1.00  0.00           C  
HETATM   30  O10 UNL     1       1.509   0.983   1.527  1.00  0.00           O  
HETATM   31  C21 UNL     1       2.021   2.256   1.640  1.00  0.00           C  
HETATM   32  C22 UNL     1       3.483   2.377   1.451  1.00  0.00           C  
HETATM   33  O11 UNL     1       3.800   2.770   0.130  1.00  0.00           O  
HETATM   34  C23 UNL     1       4.289   1.191   1.865  1.00  0.00           C  
HETATM   35  O12 UNL     1       4.804   1.309   3.149  1.00  0.00           O  
HETATM   36  C24 UNL     1       3.551  -0.117   1.768  1.00  0.00           C  
HETATM   37  O13 UNL     1       3.077  -0.415   3.064  1.00  0.00           O  
HETATM   38  C25 UNL     1       2.418  -2.495  -1.143  1.00  0.00           C  
HETATM   39  O14 UNL     1       2.253  -3.449  -0.135  1.00  0.00           O  
HETATM   40  C26 UNL     1       1.971  -3.127  -2.458  1.00  0.00           C  
HETATM   41  O15 UNL     1       2.652  -4.337  -2.574  1.00  0.00           O  
HETATM   42  H1  UNL     1       0.248  -3.917  -5.588  1.00  0.00           H  
HETATM   43  H2  UNL     1      -1.127  -3.324  -3.923  1.00  0.00           H  
HETATM   44  H3  UNL     1       0.084  -1.966  -4.051  1.00  0.00           H  
HETATM   45  H4  UNL     1       0.309  -4.418  -2.293  1.00  0.00           H  
HETATM   46  H5  UNL     1       0.185  -0.908  -2.324  1.00  0.00           H  
HETATM   47  H6  UNL     1      -1.077   0.609  -2.624  1.00  0.00           H  
HETATM   48  H7  UNL     1      -1.277   1.582  -4.371  1.00  0.00           H  
HETATM   49  H8  UNL     1      -3.781   4.159  -4.200  1.00  0.00           H  
HETATM   50  H9  UNL     1      -5.887   5.218  -1.510  1.00  0.00           H  
HETATM   51  H10 UNL     1      -4.850   3.506  -0.099  1.00  0.00           H  
HETATM   52  H11 UNL     1      -0.852  -1.467   1.594  1.00  0.00           H  
HETATM   53  H12 UNL     1      -0.941  -2.340   3.811  1.00  0.00           H  
HETATM   54  H13 UNL     1      -3.046  -1.298   6.537  1.00  0.00           H  
HETATM   55  H14 UNL     1      -4.219   0.210   5.933  1.00  0.00           H  
HETATM   56  H15 UNL     1      -3.891   1.326   2.578  1.00  0.00           H  
HETATM   57  H16 UNL     1       2.179  -0.406  -1.313  1.00  0.00           H  
HETATM   58  H17 UNL     1       2.737   0.646  -0.040  1.00  0.00           H  
HETATM   59  H18 UNL     1       1.513   2.885   0.859  1.00  0.00           H  
HETATM   60  H19 UNL     1       1.657   2.684   2.617  1.00  0.00           H  
HETATM   61  H20 UNL     1       3.835   3.246   2.083  1.00  0.00           H  
HETATM   62  H21 UNL     1       4.706   2.439  -0.131  1.00  0.00           H  
HETATM   63  H22 UNL     1       5.162   1.123   1.151  1.00  0.00           H  
HETATM   64  H23 UNL     1       5.438   0.560   3.299  1.00  0.00           H  
HETATM   65  H24 UNL     1       4.199  -0.941   1.421  1.00  0.00           H  
HETATM   66  H25 UNL     1       3.230   0.326   3.694  1.00  0.00           H  
HETATM   67  H26 UNL     1       3.497  -2.316  -1.242  1.00  0.00           H  
HETATM   68  H27 UNL     1       2.332  -4.330  -0.550  1.00  0.00           H  
HETATM   69  H28 UNL     1       2.320  -2.472  -3.266  1.00  0.00           H  
HETATM   70  H29 UNL     1       3.558  -4.286  -2.179  1.00  0.00           H  
CONECT    1    2   42
CONECT    2    3   43   44
CONECT    3    4   40   45
CONECT    4    5
CONECT    5    6   27   46
CONECT    6    7
CONECT    7    8    8   18
CONECT    8    9   47
CONECT    9   10   10   16
CONECT   10   11   12
CONECT   11   48
CONECT   12   13   13   49
CONECT   13   14   15
CONECT   14   50
CONECT   15   16   16   51
CONECT   16   17
CONECT   17   18   18
CONECT   18   19
CONECT   19   20   20   26
CONECT   20   21   52
CONECT   21   22   22   53
CONECT   22   23   24
CONECT   23   54
CONECT   24   25   26   26
CONECT   25   55
CONECT   26   56
CONECT   27   28   38   57
CONECT   28   29
CONECT   29   30   36   58
CONECT   30   31
CONECT   31   32   59   60
CONECT   32   33   34   61
CONECT   33   62
CONECT   34   35   36   63
CONECT   35   64
CONECT   36   37   65
CONECT   37   66
CONECT   38   39   40   67
CONECT   39   68
CONECT   40   41   69
CONECT   41   70
END

HMDB0037976
     RDKit          3D
Cyanidin 3-sambubioside
 70 74  0  0  0  0  0  0  0  0999 V2000
    0.7115   -3.7929   -4.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661   -3.0324   -3.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -3.3239   -2.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671   -2.6715   -1.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932   -1.3173   -1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947   -0.7643   -0.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917    0.2491   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825    0.8855   -1.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817    1.9039   -1.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258    2.5843   -3.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9752    2.2636   -4.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401    3.6110   -3.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3951    3.9275   -2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3214    4.9660   -2.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2574    3.2613   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357    2.2193   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2290    1.6105    0.3117 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.3738    0.6107    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370   -0.0037    1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478   -1.0237    2.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979   -1.5286    3.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703   -1.0171    4.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -1.5754    5.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812    0.0169    4.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677    0.5625    4.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172    0.5099    2.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336   -1.2658   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846   -1.0502    0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626    0.1109    0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095    0.9826    1.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209    2.2556    1.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828    2.3766    1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001    2.7704    0.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886    1.1912    1.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8041    1.3088    3.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508   -0.1165    1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768   -0.4145    3.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175   -2.4953   -1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529   -3.4487   -0.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -3.1272   -2.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -4.3374   -2.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -3.9175   -5.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -3.3236   -3.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0842   -1.9656   -4.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094   -4.4176   -2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853   -0.9084   -2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773    0.6092   -2.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775    1.5815   -4.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805    4.1585   -4.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8867    5.2182   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8505    3.5062   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515   -1.4671    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407   -2.3397    3.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461   -1.2975    6.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2195    0.2105    5.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913    1.3262    2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789   -0.4063   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369    0.6455   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135    2.8847    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    2.6837    2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350    3.2457    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061    2.4389   -0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617    1.1231    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4380    0.5597    3.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989   -0.9415    1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302    0.3257    3.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966   -2.3163   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -4.3298   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202   -2.4720   -3.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581   -4.2857   -2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
  5 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 27 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  3  1  0
 18  7  1  0
 26 19  1  0
 36 29  1  0
 16  9  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  5 46  1  0
  8 47  1  0
 11 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 20 52  1  0
 21 53  1  0
 23 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 29 58  1  0
 31 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
 35 64  1  0
 36 65  1  0
 37 66  1  0
 38 67  1  0
 39 68  1  0
 40 69  1  0
 41 70  1  0
M  CHG  1  17   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Cyanidin 3-O-sambubiosyl 5-O-glucoside	HMDB
Cyanidin 3-sambubioside-5-glucoside	HMDB
Cyanidin 5-glucoside 3-sambubioside	HMDB
Cyanidin 3-O-sambubioside	HMDB
Cyanidin 3-O-xylosyl-glucoside	HMDB
Cyanidin 3-xyloglucoside	HMDB
Sambicyanin	HMDB
Sambucicyanin	HMDB
3,5,7,3',4'-Pentahydroxyflavylium-3-O-beta-D-xylopyranosyl-(1-2)-beta-D-glucopyranoside	HMDB
Cyanidin 3-O-(2-O-xylopyranosylglycopyranoside)	HMDB
Cyanidin-3-O-sambubioside	HMDB

Chemical Formula

C₂₆H₂₉O₁₅

Average Molecular Weight

581.4995

Monoisotopic Molecular Weight

581.150645258

IUPAC Name

3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

Traditional Name

3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

CAS Registry Number

33012-73-6

SMILES

OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p+1

InChI Key

ZPPQIOUITZSYAO-UHFFFAOYSA-O

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
Anthocyanidin
O-glycosyl compound
Glycosyl compound
Disaccharide
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 12044949)

Excreta

Biofluid or Excreta

Urine (PMID: 12044949)

Cellular substructure

Extracellular (HMDB: HMDB0037976)
Cytoplasm (HMDB: HMDB0037976)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037976)

Source

Exogenous

Exogenous (HMDB: HMDB0037976)

Food

Food (HMDB: HMDB0037976)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Vegetable

Cabbage

Onion-family vegetable

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Fruits (FooDB: FOOD00871)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)

Cereal and cereal product

Cereal

Cereal product

Pasta (FooDB: FOOD00273)
Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Endogenous

Plant

Plant (HMDB: HMDB0037976)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Anthocyanidin Sambubioside Biosynthesis (PathBank: SMP0012030)

Role

Biological role

Nutrient (HMDB: HMDB0037976)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2139 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.17 g/L	ALOGPS
logP	0.33	ALOGPS
logP	-1.1	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	252.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	142.71 m³·mol⁻¹	ChemAxon
Polarizability	55.57 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	213.424	30932474
DeepCCS	[M-H]-	211.099	30932474
DeepCCS	[M-2H]-	244.255	30932474
DeepCCS	[M+Na]+	219.165	30932474
AllCCS	[M+H]+	227.4	32859911
AllCCS	[M+H-H2O]+	226.0	32859911
AllCCS	[M+NH4]+	228.7	32859911
AllCCS	[M+Na]+	229.1	32859911
AllCCS	[M-H]-	222.5	32859911
AllCCS	[M+Na-2H]-	224.3	32859911
AllCCS	[M+HCOO]-	226.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.6 minutes	32390414
Predicted by Siyang on May 30, 2022	11.0155 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.23 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	257.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1270.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	196.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	99.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	173.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	73.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	332.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	356.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	825.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	624.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	241.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1165.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	221.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	245.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	472.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	472.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	367.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 3-sambubioside	OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O	5960.7	Standard polar	33892256
Cyanidin 3-sambubioside	OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O	5467.7	Standard non polar	33892256
Cyanidin 3-sambubioside	OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O	5571.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 3-sambubioside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O	5388.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,1TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C1O	5411.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)C=C12	5472.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5488.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)C=C1O	5475.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,1TMS,isomer #5	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O	5495.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,1TMS,isomer #6	C[Si](C)(C)OC1COC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O)C2O)C(O)C1O	5425.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,1TMS,isomer #7	C[Si](C)(C)OC1C(O)COC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O)C2O)C1O	5402.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,1TMS,isomer #8	C[Si](C)(C)OC1C(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O)C2O)OCC(O)C1O	5405.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,1TMS,isomer #9	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C1OC1OCC(O)C(O)C1O	5420.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O	5366.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #10	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5373.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)C=C1O	5381.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #12	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O	5387.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(O)C(O)C3O)C=C12	5367.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(O)C(O)C3O)C=C12	5375.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O[Si](C)(C)C)C(O)C3O)C=C12	5363.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O[Si](C)(C)C)C3O)C=C12	5338.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #17	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O[Si](C)(C)C)C=C12	5354.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(O)C(O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5374.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #19	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(O)C(O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5383.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O	5372.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O[Si](C)(C)C)C(O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5371.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #21	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5345.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #22	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5360.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	5387.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #24	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	5398.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O)C=C1O	5377.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)C=C1O	5385.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)C=C1O	5370.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)C=C1O	5344.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)C=C1O	5355.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O	5382.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #30	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)C=C1O[Si](C)(C)C	5381.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #31	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O	5386.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #32	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O	5393.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #33	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	5378.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #34	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	5348.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #35	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	5361.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #36	C[Si](C)(C)OC1COC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C1O	5332.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #37	C[Si](C)(C)OC1COC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C1O	5346.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #38	C[Si](C)(C)OC1COC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C1O	5318.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #39	C[Si](C)(C)OC1COC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O)C2O)C(O)C1O[Si](C)(C)C	5348.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O	5389.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #40	C[Si](C)(C)OC1C(O)COC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	5327.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #41	C[Si](C)(C)OC1C(O)COC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	5340.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #42	C[Si](C)(C)OC1C(O)COC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	5318.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #43	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C1O	5323.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #44	C[Si](C)(C)OC1C(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O)C2O[Si](C)(C)C)OCC(O)C1O	5339.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #45	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C1O[Si](C)(C)C	5349.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C1O	5329.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C1O	5323.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C1O	5317.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C1O	5337.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C	5348.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O	5184.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O	5189.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #100	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	5199.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #101	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O	5198.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #102	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	5188.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #103	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	5147.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #104	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	5168.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #105	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	5181.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #106	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	5138.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #107	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	5163.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #108	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	5168.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #109	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	5168.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C1O	5210.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #110	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	5134.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #111	C[Si](C)(C)OC1COC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	5207.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #112	C[Si](C)(C)OC1COC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	5191.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #113	C[Si](C)(C)OC1COC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	5203.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #114	C[Si](C)(C)OC1COC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5197.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #115	C[Si](C)(C)OC1COC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5211.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #116	C[Si](C)(C)OC1COC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5206.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #117	C[Si](C)(C)OC1C(O)COC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	5203.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #118	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	5173.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #119	C[Si](C)(C)OC1C(O)COC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	5179.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C1O	5178.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #120	C[Si](C)(C)OC1C(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OCC(O)C1O	5206.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C1O	5193.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C1O	5213.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C	5234.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O	5247.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C1O	5213.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C1O	5171.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C1O	5197.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O	5198.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C1O	5217.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C	5236.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #22	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C1O	5206.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #23	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C1O	5164.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C1O	5189.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #25	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C1O	5208.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #26	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C	5231.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #27	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	5219.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #28	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	5204.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #29	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O	5222.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O	5193.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #30	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C	5250.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #31	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	5188.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #32	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	5215.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #33	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	5239.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #34	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5219.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #35	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5248.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #36	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5269.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #37	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(O)C(O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5170.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #38	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(O)C(O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5166.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #39	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O[Si](C)(C)C)C(O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5172.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C1O	5214.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #40	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5125.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #41	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5149.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #42	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	5140.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #43	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	5144.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #44	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O)C=C1O	5182.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #45	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)C=C1O	5168.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #46	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)C=C1O	5177.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #47	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)C=C1O	5123.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #48	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)C=C1O	5154.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #49	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)C=C1O[Si](C)(C)C	5218.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C1O	5176.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #50	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O	5178.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #51	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O	5164.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #52	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	5174.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #53	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	5114.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #54	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	5147.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #55	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OCC(O)C(O)C3O)C=C12	5213.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #56	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(O[Si](C)(C)C)C(O)C3O)C=C12	5203.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #57	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(O)C(O[Si](C)(C)C)C3O)C=C12	5165.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #58	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(O)C(O)C3O[Si](C)(C)C)C=C12	5183.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #59	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(O[Si](C)(C)C)C(O)C3O)C=C12	5201.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C1O	5197.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #60	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(O)C(O[Si](C)(C)C)C3O)C=C12	5161.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #61	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(O)C(O)C3O[Si](C)(C)C)C=C12	5182.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #62	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C12	5188.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #63	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C12	5184.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #64	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12	5150.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #65	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OCC(O)C(O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5203.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #66	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(O[Si](C)(C)C)C(O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5198.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #67	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(O)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5167.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #68	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(O)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5179.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #69	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(O)C(O)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	5174.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C1O	5217.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #70	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(O)C(O)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	5173.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #71	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(O[Si](C)(C)C)C(O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5196.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #72	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(O)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5162.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #73	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(O)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5176.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #74	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(O)C(O)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	5159.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #75	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(O)C(O)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	5158.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #76	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5183.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #77	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5178.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #78	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O[Si](C)(C)C)C(O)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	5169.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #79	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O[Si](C)(C)C)C(O)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	5169.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C	5239.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #80	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5145.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #81	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	5121.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #82	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	5115.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #83	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	5149.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #84	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	5148.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #85	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	5212.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #86	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)C=C1O	5203.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #87	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)C=C1O	5191.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #88	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)C=C1O	5150.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #89	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)C=C1O	5171.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O	5190.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #90	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O)C=C1O[Si](C)(C)C	5231.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #91	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)C=C1O	5186.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #92	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)C=C1O	5143.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #93	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)C=C1O	5168.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #94	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)C=C1O[Si](C)(C)C	5225.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #95	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O	5171.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #96	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O	5169.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #97	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)C=C1O[Si](C)(C)C	5226.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #98	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	5138.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,3TMS,isomer #99	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C	5180.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O	4994.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C1O	4935.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #100	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4968.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #101	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4898.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #102	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4896.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #103	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4939.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #104	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4937.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #105	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	5022.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #106	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)C=C1O	4989.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #107	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)C=C1O	4972.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #108	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)C=C1O	4910.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #109	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)C=C1O	4945.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C1O	4974.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #110	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O)C=C1O[Si](C)(C)C	5022.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #111	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)C=C1O	4964.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #112	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)C=C1O	4900.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #113	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)C=C1O	4936.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #114	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)C=C1O[Si](C)(C)C	5013.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #115	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O	4943.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #116	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O	4957.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #117	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)C=C1O[Si](C)(C)C	5024.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #118	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	4924.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #119	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C	4960.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C1O	5001.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #120	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	5000.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #121	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O	4980.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #122	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	4963.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #123	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	4900.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #124	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	4934.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #125	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	4954.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #126	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	4889.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #127	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	4925.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #128	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	4933.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #129	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	4949.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C	5022.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #130	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4914.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #131	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OCC(O[Si](C)(C)C)C(O)C3O)C=C12	5044.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #132	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OCC(O)C(O[Si](C)(C)C)C3O)C=C12	4995.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #133	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OCC(O)C(O)C3O[Si](C)(C)C)C=C12	5012.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #134	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C12	5009.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #135	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C12	5017.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #136	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12	4978.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #137	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C12	5009.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #138	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C12	5016.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #139	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12	4977.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C1O	4994.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #140	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12	5024.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #141	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OCC(O[Si](C)(C)C)C(O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5054.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #142	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OCC(O)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5017.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #143	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OCC(O)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5030.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #144	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OCC(O)C(O)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	5004.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #145	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OCC(O)C(O)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4997.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #146	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5029.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #147	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5038.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #148	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(O[Si](C)(C)C)C(O)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4990.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #149	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(O[Si](C)(C)C)C(O)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4983.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C1O	4926.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #150	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5000.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #151	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(O)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4935.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #152	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(O)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4928.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #153	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(O)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4969.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #154	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(O)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4960.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #155	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(O)C(O)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	5042.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #156	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5029.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #157	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5038.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #158	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(O[Si](C)(C)C)C(O)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4980.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #159	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(O[Si](C)(C)C)C(O)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4972.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C1O	4967.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #160	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4999.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #161	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(O)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4923.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #162	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(O)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4917.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #163	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(O)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4960.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #164	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(O)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4951.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #165	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(O)C(O)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	5034.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #166	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5035.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #167	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4965.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #168	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4955.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #169	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4980.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C1O	4995.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #170	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4973.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #171	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O[Si](C)(C)C)C(O)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	5046.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #172	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4947.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #173	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4939.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #174	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4987.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #175	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	5025.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #176	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)C=C1O	5019.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #177	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)C=C1O	4969.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #178	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)C=C1O	4996.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #179	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O)C=C1O[Si](C)(C)C	5070.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C	5020.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #180	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O	4991.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #181	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O	4996.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #182	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)C=C1O[Si](C)(C)C	5056.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #183	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	4964.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #184	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C	4998.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #185	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	5024.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #186	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O	4986.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #187	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O	4992.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #188	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)C=C1O[Si](C)(C)C	5053.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #189	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	4962.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	5037.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #190	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C	4995.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #191	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	5024.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #192	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	5008.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #193	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C	5032.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #194	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	5039.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #195	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	5004.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #196	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	5011.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #197	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	4958.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #198	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	4984.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #199	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	4979.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O	4992.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	5045.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #200	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	4987.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #201	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4953.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #202	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	4975.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #203	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	4985.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #204	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4950.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #205	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	5001.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #206	C[Si](C)(C)OC1COC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5054.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #207	C[Si](C)(C)OC1COC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5046.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #208	C[Si](C)(C)OC1COC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5051.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #209	C[Si](C)(C)OC1COC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5052.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O	5065.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #210	C[Si](C)(C)OC1C(O)COC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	5022.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #22	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C	5085.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #23	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	5008.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	5013.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #25	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	5034.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #26	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5031.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #27	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5053.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #28	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5107.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #29	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O	5071.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C1O	5041.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #30	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C1O	5020.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #31	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C1O	4965.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #32	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C1O	5002.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #33	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C1O	5017.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #34	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C	5037.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #35	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C1O	5017.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #36	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C1O	4956.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #37	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C1O	4994.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #38	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C1O	5015.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #39	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C	5038.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C1O	4991.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #40	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	5053.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #41	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	5065.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #42	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O	5077.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #43	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C	5098.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #44	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	5028.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #45	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	5039.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #46	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	5060.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #47	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5052.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #48	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5076.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #49	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5116.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C1O	5020.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #50	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C1O	5082.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #51	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C1O	5027.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #52	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C1O	5048.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #53	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C1O	5085.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #54	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C	5098.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #55	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	5024.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #56	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	5031.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #57	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O	5041.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #58	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C	5064.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #59	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4996.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C1O	5044.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #60	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4993.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #61	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	5015.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #62	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5020.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #63	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5040.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #64	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5089.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #65	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	5016.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #66	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	5026.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #67	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O	5037.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #68	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C	5063.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #69	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4988.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C	5066.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #70	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4985.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #71	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	5010.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #72	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5012.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #73	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5035.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #74	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5089.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #75	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	5081.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #76	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	5085.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #77	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	5107.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #78	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5092.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #79	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5115.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O	5051.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #80	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5141.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #81	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5060.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #82	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5083.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #83	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5115.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #84	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5122.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #85	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OCC(O)C(O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5029.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #86	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(O[Si](C)(C)C)C(O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5014.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #87	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(O)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4963.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #88	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(O)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4996.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #89	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(O)C(O)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4967.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C1O	5000.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #90	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(O)C(O)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4962.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #91	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(O[Si](C)(C)C)C(O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5013.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #92	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(O)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4959.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #93	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(O)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4991.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #94	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(O)C(O)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4955.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #95	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(O)C(O)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4951.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #96	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4994.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #97	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5010.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #98	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O[Si](C)(C)C)C(O)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4963.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,4TMS,isomer #99	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O[Si](C)(C)C)C(O)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4959.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O	5617.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,1TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C1O	5652.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)C=C12	5665.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5686.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)C=C1O	5689.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O	5700.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1COC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O)C2O)C(O)C1O	5668.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)COC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O)C2O)C1O	5648.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O)C2O)OCC(O)C1O	5645.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C1OC1OCC(O)C(O)C1O	5658.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O	5750.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5760.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)C=C1O	5772.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O	5764.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OCC(O)C(O)C3O)C=C12	5753.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OCC(O)C(O)C3O)C=C12	5758.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C12	5760.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C12	5723.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12	5724.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OCC(O)C(O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5777.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OCC(O)C(O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5782.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O	5771.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5785.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5750.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5751.8	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	5792.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	5787.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(O)C(O)C2O)C=C1O	5787.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)C(O)C2O)C=C1O	5790.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O	5784.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	5749.0	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	5745.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O	5786.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)C=C1O[Si](C)(C)C(C)(C)C	5793.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(O)C(O)C2O)=CC=C1O	5782.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)C(O)C2O)=CC=C1O	5786.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	5779.1	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	5743.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	5740.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1COC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5761.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1COC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5771.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1COC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5746.3	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1COC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5765.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O	5777.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1C(O)COC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	5738.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC1C(O)COC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	5744.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC1C(O)COC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	5728.5	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	5732.2	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1C(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)OCC(O)C1O	5741.9	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	5771.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O	5764.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5737.4	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5734.6	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5774.7	Semi standard non polar	33892256
Cyanidin 3-sambubioside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5777.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sambubioside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0jb9-5320390000-6070f2097d37e2d8db5a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sambubioside GC-MS (1 TMS) - 70eV, Positive	splash10-0079-6601039000-59b9d9d967bd237eadfa	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sambubioside GC-MS ("Cyanidin 3-sambubioside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sambubioside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sambubioside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sambubioside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sambubioside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sambubioside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sambubioside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sambubioside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sambubioside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sambubioside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sambubioside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sambubioside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sambubioside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sambubioside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sambubioside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sambubioside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sambubioside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sambubioside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sambubioside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sambubioside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sambubioside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sambubioside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sambubioside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyanidin 3-sambubioside LC-Q-TOF/MS 25V, positive-QTOF	splash10-000i-0090010000-080bf30b69192191a816	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyanidin 3-sambubioside LC-Q-TOF/MS 25V, negative-QTOF	splash10-003r-0090050000-bd9aff55bbefad06b6dd	2020-07-21	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-sambubioside 10V, Positive-QTOF	splash10-001i-0210090000-1c46ad67cc42378335ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-sambubioside 20V, Positive-QTOF	splash10-01u0-1610090000-50444f2d0eafa2b476c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-sambubioside 40V, Positive-QTOF	splash10-03e9-6900010000-3b0e4f005d0139a3d09c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-sambubioside 10V, Negative-QTOF	splash10-001i-2621090000-b4190bb606d7982f2822	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-sambubioside 20V, Negative-QTOF	splash10-001j-2900010000-82b1770b6b4eb3adbcf5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-sambubioside 40V, Negative-QTOF	splash10-0006-9400000000-ac03f23619068374364c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-sambubioside 10V, Positive-QTOF	splash10-03e9-0020190000-5370b4a29813063cbeea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-sambubioside 20V, Positive-QTOF	splash10-001r-0351950000-9534cae6c7d8c487cacc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-sambubioside 40V, Positive-QTOF	splash10-046r-7591020000-32c3675cd2356433b9f2	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry	12044949	details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry	21987074	details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry	16478275	details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry	16172180	details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry	11333846	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry	12044949	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry	21987074	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry	16478275	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry	16172180	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry	11333846	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

FooDB ID

FDB017165

KNApSAcK ID

C00006673

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74976933

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1701311

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Enzymes

Enzyme Details

1. Catechol O-methyltransferase

General function:: Involved in magnesium ion binding
Specific function:: Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:: COMT
Uniprot ID:: P21964
Molecular weight:: 30036.77

Reactions

Cyanidin 3-sambubioside → Peonidin 3-lathyroside	details

Showing metabocard for Cyanidin 3-sambubioside (HMDB0037976)

MOL for HMDB0037976 (Cyanidin 3-sambubioside)

3D MOL for HMDB0037976 (Cyanidin 3-sambubioside)

3D SDF for HMDB0037976 (Cyanidin 3-sambubioside)

3D-SDF for HMDB0037976 (Cyanidin 3-sambubioside)

PDB for HMDB0037976 (Cyanidin 3-sambubioside)

3D PDB for HMDB0037976 (Cyanidin 3-sambubioside)

SMILES for HMDB0037976 (Cyanidin 3-sambubioside)

INCHI for HMDB0037976 (Cyanidin 3-sambubioside)

Structure for HMDB0037976 (Cyanidin 3-sambubioside)

3D Structure for HMDB0037976 (Cyanidin 3-sambubioside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions