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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:05 UTC

Update Date

2022-03-07 02:52:05 UTC

HMDB ID

HMDB0029236

Secondary Accession Numbers

HMDB29236

Metabolite Identification

Common Name

Cyanidin 3-(6''-acetyl-galactoside)

Description

Cyanidin 3-(6''-acetyl-galactoside) 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-(6''-acetyl-galactoside) is found, on average, in the highest concentration within lowbush blueberries (Vaccinium angustifolium) and highbush blueberries (Vaccinium corymbosum). This could make cyanidin 3-(6''-acetyl-galactoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyanidin 3-(6''-acetyl-galactoside).

Structure

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


  Mrv1652305231900012D          

 40 43  0  0  1  0            999 V2000
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 13  3  1  0  0  0  0
 14  5  2  0  0  0  0
 14 12  1  0  0  0  0
 15  4  1  0  0  0  0
 15 13  2  0  0  0  0
 16  6  1  0  0  0  0
 16 12  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  6  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 22 17  2  0  0  0  0
 23 21  1  0  0  0  0
 24  9  2  0  0  0  0
 25 11  1  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
 28 15  1  0  0  0  0
 19 29  1  6  0  0  0
 20 30  1  6  0  0  0
 21 31  1  6  0  0  0
 32  8  1  0  0  0  0
 32  9  1  0  0  0  0
 33 16  2  0  0  0  0
 33 22  1  0  0  0  0
 34 17  1  0  0  0  0
 23 34  1  6  0  0  0
 35 18  1  0  0  0  0
 35 23  1  0  0  0  0
 18 36  1  1  0  0  0
 19 37  1  1  0  0  0
 20 38  1  1  0  0  0
 21 39  1  6  0  0  0
 23 40  1  1  0  0  0
M  CHG  1  33   1
M  END

HMDB0029236
     RDKit          3D
Cyanidin 3-(6''-acetyl-galactoside)
 58 61  0  0  0  0  0  0  0  0999 V2000
    7.4263    1.4429   -1.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0293    1.0153   -2.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6667    0.8552   -3.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0737    0.7764   -1.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495    0.3689   -1.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797    0.1982   -0.4624 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6707   -0.1963   -0.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553    0.1668    0.4861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3492   -0.2736    0.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214    0.3816    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532    1.7776    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398    2.4490    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257    3.8249    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    4.5878    0.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511    4.4956    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1764    3.7619   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3977    4.4513   -0.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1105    2.3955   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199    1.7207   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281    0.4327   -0.0793 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.7121   -0.2814    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -1.7202   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1276   -2.2651   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3711   -3.6089   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285   -4.4986   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5059   -5.8738   -0.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703   -4.0056   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726   -4.8545   -0.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334   -2.6218    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -0.4590    1.7455 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0978    0.3798    2.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415   -0.6500    1.8024 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2881   -1.7333    2.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -0.8209    0.4638 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3091   -2.1179    0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0965    1.1742   -2.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7885    0.8405   -1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4779    2.4884   -1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996    1.2240   -2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516   -0.5572   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523    1.1646    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986    1.2669    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    2.3238    0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856    4.2492    0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0159    5.5718    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9326    4.6488    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0150    1.8254   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9854   -1.6148   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3617   -4.0196   -0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989   -6.3143   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -5.8470   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257   -2.2948    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784   -1.4401    1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370   -0.0691    3.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    0.2459    2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975   -1.6126    3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6991   -0.6645    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348   -2.0904   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
  8 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  6  1  0
 21 10  1  0
 29 22  1  0
 19 12  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  1
  8 42  1  1
 11 43  1  0
 14 44  1  0
 15 45  1  0
 17 46  1  0
 18 47  1  0
 23 48  1  0
 24 49  1  0
 26 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  1
 31 54  1  0
 32 55  1  1
 33 56  1  0
 34 57  1  1
 35 58  1  0
M  CHG  1  20   1
M  END


  Mrv1652305231900012D          

 40 43  0  0  1  0            999 V2000
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 13  3  1  0  0  0  0
 14  5  2  0  0  0  0
 14 12  1  0  0  0  0
 15  4  1  0  0  0  0
 15 13  2  0  0  0  0
 16  6  1  0  0  0  0
 16 12  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  6  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 22 17  2  0  0  0  0
 23 21  1  0  0  0  0
 24  9  2  0  0  0  0
 25 11  1  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
 28 15  1  0  0  0  0
 19 29  1  6  0  0  0
 20 30  1  6  0  0  0
 21 31  1  6  0  0  0
 32  8  1  0  0  0  0
 32  9  1  0  0  0  0
 33 16  2  0  0  0  0
 33 22  1  0  0  0  0
 34 17  1  0  0  0  0
 23 34  1  6  0  0  0
 35 18  1  0  0  0  0
 35 23  1  0  0  0  0
 18 36  1  1  0  0  0
 19 37  1  1  0  0  0
 20 38  1  1  0  0  0
 21 39  1  6  0  0  0
 23 40  1  1  0  0  0
M  CHG  1  33   1
M  END
> <DATABASE_ID>
HMDB0029236

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(COC(C)=O)O[C@@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O12/c1-9(24)32-8-18-19(29)20(30)21(31)23(35-18)34-17-7-12-14(27)5-11(25)6-16(12)33-22(17)10-2-3-13(26)15(28)4-10/h2-7,18-21,23,29-31H,8H2,1H3,(H3-,25,26,27,28)/p+1/t18-,19+,20+,21-,23-/m1/s1

> <INCHI_KEY>
HBXXDBKJLPLXPR-DLBZZEGUSA-O

> <FORMULA>
C23H23O12

> <MOLECULAR_WEIGHT>
491.4215

> <EXACT_MASS>
491.1189512

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
47.40196525223719

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
0.8160999999999996

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.4579610956641815

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.388329618750466

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649102880226849

> <JCHEM_POLAR_SURFACE_AREA>
199.50999999999996

> <JCHEM_REFRACTIVITY>
125.40899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.12e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029236
     RDKit          3D
Cyanidin 3-(6''-acetyl-galactoside)
 58 61  0  0  0  0  0  0  0  0999 V2000
    7.4263    1.4429   -1.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0293    1.0153   -2.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6667    0.8552   -3.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0737    0.7764   -1.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495    0.3689   -1.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797    0.1982   -0.4624 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6707   -0.1963   -0.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553    0.1668    0.4861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3492   -0.2736    0.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214    0.3816    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532    1.7776    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398    2.4490    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257    3.8249    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    4.5878    0.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511    4.4956    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1764    3.7619   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3977    4.4513   -0.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1105    2.3955   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199    1.7207   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281    0.4327   -0.0793 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.7121   -0.2814    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -1.7202   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1276   -2.2651   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3711   -3.6089   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285   -4.4986   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5059   -5.8738   -0.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703   -4.0056   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726   -4.8545   -0.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334   -2.6218    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -0.4590    1.7455 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0978    0.3798    2.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415   -0.6500    1.8024 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2881   -1.7333    2.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -0.8209    0.4638 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3091   -2.1179    0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0965    1.1742   -2.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7885    0.8405   -1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4779    2.4884   -1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996    1.2240   -2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516   -0.5572   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523    1.1646    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986    1.2669    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    2.3238    0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856    4.2492    0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0159    5.5718    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9326    4.6488    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0150    1.8254   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9854   -1.6148   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3617   -4.0196   -0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989   -6.3143   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -5.8470   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257   -2.2948    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784   -1.4401    1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370   -0.0691    3.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    0.2459    2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975   -1.6126    3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6991   -0.6645    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348   -2.0904   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
  8 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  6  1  0
 21 10  1  0
 29 22  1  0
 19 12  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  1
  8 42  1  1
 11 43  1  0
 14 44  1  0
 15 45  1  0
 17 46  1  0
 18 47  1  0
 23 48  1  0
 24 49  1  0
 26 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  1
 31 54  1  0
 32 55  1  1
 33 56  1  0
 34 57  1  1
 35 58  1  0
M  CHG  1  20   1
M  END

HEADER    PROTEIN                                 23-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-19         0                                  
HETATM    1  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   34  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0       6.668   5.390   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       9.336   5.390   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      10.669   3.080   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       8.002   3.080   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       9.336   0.770   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2    3   10                                                       
CONECT    3    2   13                                                       
CONECT    4   10   15                                                       
CONECT    5   11   14                                                       
CONECT    6   11   16                                                       
CONECT    7   12   17                                                       
CONECT    8   18   32                                                       
CONECT    9    1   24   32                                                  
CONECT   10    2    4   22                                                  
CONECT   11    5    6   25                                                  
CONECT   12    7   14   16                                                  
CONECT   13    3   15   26                                                  
CONECT   14    5   12   27                                                  
CONECT   15    4   13   28                                                  
CONECT   16    6   12   33                                                  
CONECT   17    7   22   34                                                  
CONECT   18    8   19   35   36                                             
CONECT   19   18   20   29   37                                             
CONECT   20   19   21   30   38                                             
CONECT   21   20   23   31   39                                             
CONECT   22   10   17   33                                                  
CONECT   23   21   34   35   40                                             
CONECT   24    9                                                            
CONECT   25   11                                                            
CONECT   26   13                                                            
CONECT   27   14                                                            
CONECT   28   15                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31   21                                                            
CONECT   32    8    9                                                       
CONECT   33   16   22                                                       
CONECT   34   17   23                                                       
CONECT   35   18   23                                                       
CONECT   36   18                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39   21                                                            
CONECT   40   23                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0029236
HETATM    1  C1  UNL     1       7.426   1.443  -1.981  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.029   1.015  -2.329  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.667   0.855  -3.531  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.074   0.776  -1.358  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.750   0.369  -1.739  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.980   0.198  -0.462  1.00  0.00           C  
HETATM    7  O3  UNL     1       1.671  -0.196  -0.649  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.955   0.167   0.486  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.349  -0.274   0.305  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.521   0.382   0.197  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.553   1.778   0.267  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.740   2.449   0.159  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.826   3.825   0.221  1.00  0.00           C  
HETATM   14  O5  UNL     1      -1.696   4.588   0.398  1.00  0.00           O  
HETATM   15  C10 UNL     1      -4.051   4.496   0.108  1.00  0.00           C  
HETATM   16  C11 UNL     1      -5.176   3.762  -0.067  1.00  0.00           C  
HETATM   17  O6  UNL     1      -6.398   4.451  -0.179  1.00  0.00           O  
HETATM   18  C12 UNL     1      -5.111   2.396  -0.131  1.00  0.00           C  
HETATM   19  C13 UNL     1      -3.920   1.721  -0.023  1.00  0.00           C  
HETATM   20  O7  UNL     1      -3.828   0.433  -0.079  1.00  0.00           O1+
HETATM   21  C14 UNL     1      -2.712  -0.281   0.018  1.00  0.00           C  
HETATM   22  C15 UNL     1      -2.851  -1.720  -0.074  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.128  -2.265  -0.258  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.371  -3.609  -0.358  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.329  -4.499  -0.278  1.00  0.00           C  
HETATM   26  O8  UNL     1      -3.506  -5.874  -0.372  1.00  0.00           O  
HETATM   27  C19 UNL     1      -2.070  -4.006  -0.100  1.00  0.00           C  
HETATM   28  O9  UNL     1      -0.973  -4.855  -0.011  1.00  0.00           O  
HETATM   29  C20 UNL     1      -1.833  -2.622   0.002  1.00  0.00           C  
HETATM   30  C21 UNL     1       1.477  -0.459   1.746  1.00  0.00           C  
HETATM   31  O10 UNL     1       1.098   0.380   2.808  1.00  0.00           O  
HETATM   32  C22 UNL     1       2.942  -0.650   1.802  1.00  0.00           C  
HETATM   33  O11 UNL     1       3.288  -1.733   2.643  1.00  0.00           O  
HETATM   34  C23 UNL     1       3.610  -0.821   0.464  1.00  0.00           C  
HETATM   35  O12 UNL     1       3.309  -2.118   0.021  1.00  0.00           O  
HETATM   36  H1  UNL     1       8.096   1.174  -2.819  1.00  0.00           H  
HETATM   37  H2  UNL     1       7.788   0.841  -1.099  1.00  0.00           H  
HETATM   38  H3  UNL     1       7.478   2.488  -1.678  1.00  0.00           H  
HETATM   39  H4  UNL     1       3.300   1.224  -2.284  1.00  0.00           H  
HETATM   40  H5  UNL     1       3.752  -0.557  -2.319  1.00  0.00           H  
HETATM   41  H6  UNL     1       2.952   1.165   0.101  1.00  0.00           H  
HETATM   42  H7  UNL     1       0.999   1.267   0.549  1.00  0.00           H  
HETATM   43  H8  UNL     1      -0.645   2.324   0.406  1.00  0.00           H  
HETATM   44  H9  UNL     1      -0.786   4.249   0.490  1.00  0.00           H  
HETATM   45  H10 UNL     1      -4.016   5.572   0.169  1.00  0.00           H  
HETATM   46  H11 UNL     1      -6.933   4.649   0.645  1.00  0.00           H  
HETATM   47  H12 UNL     1      -6.015   1.825  -0.271  1.00  0.00           H  
HETATM   48  H13 UNL     1      -4.985  -1.615  -0.328  1.00  0.00           H  
HETATM   49  H14 UNL     1      -5.362  -4.020  -0.500  1.00  0.00           H  
HETATM   50  H15 UNL     1      -4.399  -6.314  -0.504  1.00  0.00           H  
HETATM   51  H16 UNL     1      -1.113  -5.847  -0.080  1.00  0.00           H  
HETATM   52  H17 UNL     1      -0.826  -2.295   0.141  1.00  0.00           H  
HETATM   53  H18 UNL     1       0.978  -1.440   1.941  1.00  0.00           H  
HETATM   54  H19 UNL     1       0.537  -0.069   3.467  1.00  0.00           H  
HETATM   55  H20 UNL     1       3.434   0.246   2.282  1.00  0.00           H  
HETATM   56  H21 UNL     1       4.198  -1.613   3.025  1.00  0.00           H  
HETATM   57  H22 UNL     1       4.699  -0.664   0.585  1.00  0.00           H  
HETATM   58  H23 UNL     1       2.535  -2.090  -0.618  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   39   40
CONECT    6    7   34   41
CONECT    7    8
CONECT    8    9   30   42
CONECT    9   10
CONECT   10   11   11   21
CONECT   11   12   43
CONECT   12   13   13   19
CONECT   13   14   15
CONECT   14   44
CONECT   15   16   16   45
CONECT   16   17   18
CONECT   17   46
CONECT   18   19   19   47
CONECT   19   20
CONECT   20   21   21
CONECT   21   22
CONECT   22   23   23   29
CONECT   23   24   48
CONECT   24   25   25   49
CONECT   25   26   27
CONECT   26   50
CONECT   27   28   29   29
CONECT   28   51
CONECT   29   52
CONECT   30   31   32   53
CONECT   31   54
CONECT   32   33   34   55
CONECT   33   56
CONECT   34   35   57
CONECT   35   58
END

HMDB0029236
     RDKit          3D
Cyanidin 3-(6''-acetyl-galactoside)
 58 61  0  0  0  0  0  0  0  0999 V2000
    7.4263    1.4429   -1.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0293    1.0153   -2.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6667    0.8552   -3.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0737    0.7764   -1.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495    0.3689   -1.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797    0.1982   -0.4624 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6707   -0.1963   -0.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553    0.1668    0.4861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3492   -0.2736    0.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214    0.3816    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532    1.7776    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398    2.4490    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257    3.8249    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    4.5878    0.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511    4.4956    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1764    3.7619   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3977    4.4513   -0.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1105    2.3955   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199    1.7207   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281    0.4327   -0.0793 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.7121   -0.2814    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -1.7202   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1276   -2.2651   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3711   -3.6089   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285   -4.4986   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5059   -5.8738   -0.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703   -4.0056   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726   -4.8545   -0.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334   -2.6218    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -0.4590    1.7455 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0978    0.3798    2.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415   -0.6500    1.8024 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2881   -1.7333    2.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -0.8209    0.4638 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3091   -2.1179    0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0965    1.1742   -2.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7885    0.8405   -1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4779    2.4884   -1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996    1.2240   -2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516   -0.5572   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523    1.1646    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986    1.2669    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    2.3238    0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856    4.2492    0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0159    5.5718    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9326    4.6488    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0150    1.8254   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9854   -1.6148   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3617   -4.0196   -0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989   -6.3143   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -5.8470   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257   -2.2948    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784   -1.4401    1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370   -0.0691    3.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    0.2459    2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975   -1.6126    3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6991   -0.6645    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348   -2.0904   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
  8 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  6  1  0
 21 10  1  0
 29 22  1  0
 19 12  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  1
  8 42  1  1
 11 43  1  0
 14 44  1  0
 15 45  1  0
 17 46  1  0
 18 47  1  0
 23 48  1  0
 24 49  1  0
 26 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  1
 31 54  1  0
 32 55  1  1
 33 56  1  0
 34 57  1  1
 35 58  1  0
M  CHG  1  20   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cyanidin 3-(6-acetylgalactoside)	HMDB
Cyanidin 3-O-(6''-acetyl-galactoside)	HMDB

Chemical Formula

C₂₃H₂₃O₁₂

Average Molecular Weight

491.4215

Monoisotopic Molecular Weight

491.1189512

IUPAC Name

3-{[(2S,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

Traditional Name

3-{[(2S,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

CAS Registry Number

350602-26-5

SMILES

[H][C@]1(COC(C)=O)O[C@@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C23H22O12/c1-9(24)32-8-18-19(29)20(30)21(31)23(35-18)34-17-7-12-14(27)5-11(25)6-16(12)33-22(17)10-2-3-13(26)15(28)4-10/h2-7,18-21,23,29-31H,8H2,1H3,(H3-,25,26,27,28)/p+1/t18-,19+,20+,21-,23-/m1/s1

InChI Key

HBXXDBKJLPLXPR-DLBZZEGUSA-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
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Alcohol
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029236)
Cytoplasm (HMDB: HMDB0029236)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029236)

Source

Endogenous

Endogenous (HMDB: HMDB0029236)

Plant

Plant (HMDB: HMDB0029236)

Exogenous

Food

Food (HMDB: HMDB0029236)

Fruit

Berry

Lowbush blueberry (FooDB: FOOD00189)
Highbush blueberry (FooDB: FOOD00191)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.39 g/L	ALOGPS
logP	1.14	ALOGPS
logP	0.82	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	199.51 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	125.41 m³·mol⁻¹	ChemAxon
Polarizability	47.4 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	212.924	31661259
DarkChem	[M-H]-	203.539	31661259
DeepCCS	[M+H]+	206.349	30932474
DeepCCS	[M-H]-	203.953	30932474
DeepCCS	[M-2H]-	237.118	30932474
DeepCCS	[M+Na]+	212.224	30932474
AllCCS	[M+H]+	211.1	32859911
AllCCS	[M+H-H2O]+	209.1	32859911
AllCCS	[M+NH4]+	213.0	32859911
AllCCS	[M+Na]+	213.5	32859911
AllCCS	[M-H]-	209.8	32859911
AllCCS	[M+Na-2H]-	210.6	32859911
AllCCS	[M+HCOO]-	211.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 3-(6''-acetyl-galactoside)	[H][C@]1(COC(C)=O)O[C@@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O	7269.0	Standard polar	33892256
Cyanidin 3-(6''-acetyl-galactoside)	[H][C@]1(COC(C)=O)O[C@@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O	4430.0	Standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside)	[H][C@]1(COC(C)=O)O[C@@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O	4631.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 3-(6''-acetyl-galactoside),1TMS,isomer #1	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@H]1O	4282.4	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),1TMS,isomer #2	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@H]1O	4254.2	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),1TMS,isomer #3	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@H]1O	4245.7	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),1TMS,isomer #4	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@H]1O	4244.9	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),1TMS,isomer #5	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	4300.8	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),1TMS,isomer #6	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	4287.8	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),1TMS,isomer #7	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	4290.7	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TMS,isomer #1	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@H]1O	4106.8	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TMS,isomer #10	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	4157.1	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TMS,isomer #11	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	4170.8	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TMS,isomer #12	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@H]1O	4144.4	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TMS,isomer #13	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	4159.5	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TMS,isomer #14	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	4136.5	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TMS,isomer #15	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	4155.1	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TMS,isomer #16	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	4153.3	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TMS,isomer #17	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	4131.8	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TMS,isomer #18	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	4149.4	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TMS,isomer #19	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	4221.9	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TMS,isomer #2	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@H]1O	4090.2	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TMS,isomer #20	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	4252.8	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TMS,isomer #21	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4226.5	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TMS,isomer #3	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@H]1O	4098.1	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TMS,isomer #4	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	4179.2	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TMS,isomer #5	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	4157.4	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TMS,isomer #6	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	4175.1	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TMS,isomer #7	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@H]1O	4094.7	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TMS,isomer #8	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@H]1O	4098.2	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TMS,isomer #9	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	4174.6	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #1	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@H]1O	4033.4	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #10	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	4017.4	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #11	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	3990.6	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #12	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	4027.0	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #13	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	4110.3	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #14	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	4145.2	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #15	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4116.0	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #16	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@H]1O	4016.9	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #17	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	4002.3	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #18	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	3974.8	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #19	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	4010.9	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #2	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@H]1O	4040.0	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #20	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	4004.7	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #21	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	3976.1	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #22	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	4012.7	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #23	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	4102.1	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #24	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	4143.1	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #25	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4106.5	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #26	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	4092.0	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #27	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	4058.7	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #28	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	4094.1	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #29	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	4072.6	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #3	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	4047.9	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #30	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	4103.8	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #31	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4075.6	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #32	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	4069.6	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #33	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	4104.6	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #34	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4072.6	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #35	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4211.1	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #4	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	4015.0	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #5	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	4051.0	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #6	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@H]1O	4039.1	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #7	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	4016.2	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #8	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	3988.5	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TMS,isomer #9	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	4024.3	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #1	CC(=O)OC[C@H]1O[C@@H](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[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@H]1O	4016.3	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #10	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4010.6	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #11	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	4024.2	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #12	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	3998.3	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #13	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	4032.4	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #14	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3990.1	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #15	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	4010.1	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #16	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4000.4	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #17	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3991.1	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #18	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	4009.4	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #19	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4002.0	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #2	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	4004.0	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #20	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4128.7	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #21	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	4001.4	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #22	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	3977.2	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #23	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	4012.1	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #24	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3969.8	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #25	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3990.8	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #26	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3977.8	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #27	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3971.0	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #28	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3988.8	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #29	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3979.1	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #3	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	3989.3	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #30	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4113.2	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #31	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	4050.4	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #32	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	4068.4	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #33	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4055.9	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #34	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4075.4	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #35	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4074.8	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #4	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	4007.6	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #5	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	4009.9	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #6	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	3991.1	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #7	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	4010.9	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #8	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3998.3	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),4TMS,isomer #9	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	4019.9	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),5TMS,isomer #1	CC(=O)OC[C@H]1O[C@@H](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[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	4016.6	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),5TMS,isomer #10	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4015.3	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),5TMS,isomer #11	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	4019.8	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),5TMS,isomer #12	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	4028.9	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),5TMS,isomer #13	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4032.2	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),5TMS,isomer #14	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4025.4	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),5TMS,isomer #15	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4023.7	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),5TMS,isomer #16	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	4001.6	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),5TMS,isomer #17	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	4010.3	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),5TMS,isomer #18	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4011.7	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),5TMS,isomer #19	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4005.4	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),5TMS,isomer #2	CC(=O)OC[C@H]1O[C@@H](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[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	4005.5	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),5TMS,isomer #20	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4007.0	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),5TMS,isomer #21	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4079.1	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),5TMS,isomer #3	CC(=O)OC[C@H]1O[C@@H](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[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	4025.7	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),5TMS,isomer #4	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3991.8	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),5TMS,isomer #5	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3997.0	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),5TMS,isomer #6	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4009.0	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),5TMS,isomer #7	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3998.5	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),5TMS,isomer #8	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	4003.5	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),5TMS,isomer #9	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4016.6	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),1TBDMS,isomer #1	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@H]1O	4541.7	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),1TBDMS,isomer #2	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@H]1O	4524.0	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),1TBDMS,isomer #3	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@H]1O	4523.2	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),1TBDMS,isomer #4	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@H]1O	4530.6	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),1TBDMS,isomer #5	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4566.0	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),1TBDMS,isomer #6	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4550.5	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),1TBDMS,isomer #7	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4554.5	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TBDMS,isomer #1	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@H]1O	4605.1	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TBDMS,isomer #10	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4601.3	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TBDMS,isomer #11	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4620.3	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TBDMS,isomer #12	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@H]1O	4613.7	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TBDMS,isomer #13	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4612.3	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TBDMS,isomer #14	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4581.8	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TBDMS,isomer #15	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4603.4	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TBDMS,isomer #16	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4619.1	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TBDMS,isomer #17	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4587.2	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TBDMS,isomer #18	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4609.1	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TBDMS,isomer #19	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4659.4	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TBDMS,isomer #2	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@H]1O	4616.3	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TBDMS,isomer #20	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4691.7	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TBDMS,isomer #21	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4664.8	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TBDMS,isomer #3	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@H]1O	4610.0	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TBDMS,isomer #4	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4646.3	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TBDMS,isomer #5	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4616.8	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TBDMS,isomer #6	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4636.7	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TBDMS,isomer #7	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@H]1O	4592.3	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TBDMS,isomer #8	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@H]1O	4583.9	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),2TBDMS,isomer #9	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4630.2	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #1	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@H]1O	4797.3	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #10	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4714.9	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #11	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4686.8	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #12	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4712.5	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #13	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4702.5	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #14	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4736.4	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #15	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4711.3	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #16	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@H]1O	4696.9	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #17	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4693.0	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #18	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4668.9	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #19	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4693.7	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #2	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@H]1O	4787.1	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #20	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4683.9	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #21	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4656.4	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #22	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4679.9	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #23	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4675.7	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #24	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4712.5	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #25	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4682.6	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #26	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4693.0	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #27	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4664.1	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #28	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4685.2	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #29	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4657.5	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #3	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4694.7	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #30	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4687.0	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #31	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4665.9	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #32	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4666.6	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #33	CC(=O)OC[C@H]1O[C@@H](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@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4698.7	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #34	CC(=O)OC[C@H]1O[C@@H](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@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4674.6	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #35	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4794.6	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #4	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4670.4	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #5	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4692.5	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #6	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@H]1O	4730.6	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #7	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4724.3	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #8	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4699.8	Semi standard non polar	33892256
Cyanidin 3-(6''-acetyl-galactoside),3TBDMS,isomer #9	CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4724.1	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-(6''-acetyl-galactoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-05gi-8422900000-95b9c12d87ec45bd778a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-acetyl-galactoside) GC-MS (2 TMS) - 70eV, Positive	splash10-014i-8610059000-81a01ac82ea8ba0c2fca	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-acetyl-galactoside) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-acetyl-galactoside) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-acetyl-galactoside) 10V, Positive-QTOF	splash10-0006-1000900000-d556081f038cf5759cde	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-acetyl-galactoside) 20V, Positive-QTOF	splash10-0006-1010900000-f38079523907ed2b6bd4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-acetyl-galactoside) 40V, Positive-QTOF	splash10-08g3-9530000000-341328f5279e482fee4c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-acetyl-galactoside) 10V, Negative-QTOF	splash10-0a4l-9210700000-23f63bb28c350ec815a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-acetyl-galactoside) 20V, Negative-QTOF	splash10-0a4i-9000100000-1590eb0e9669cce19a4b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-acetyl-galactoside) 40V, Negative-QTOF	splash10-0a4i-9100000000-a1bb83be2ccdae7a8dc0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-acetyl-galactoside) 10V, Positive-QTOF	splash10-000i-0060900000-ba07fea2002401469c30	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-acetyl-galactoside) 20V, Positive-QTOF	splash10-000i-1090200000-55dada34c8ed28bda69e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-acetyl-galactoside) 40V, Positive-QTOF	splash10-000f-2190100000-b68b7ade02aae765e353	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

FooDB ID

FDB000004

KNApSAcK ID

Not Available

Chemspider ID

30776739

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122396785

PDB ID

Not Available

ChEBI ID

168391

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Cyanidin 3-(6''-acetyl-galactoside) (HMDB0029236)

MOL for HMDB0029236 (Cyanidin 3-(6''-acetyl-galactoside))

3D MOL for HMDB0029236 (Cyanidin 3-(6''-acetyl-galactoside))

3D SDF for HMDB0029236 (Cyanidin 3-(6''-acetyl-galactoside))

3D-SDF for HMDB0029236 (Cyanidin 3-(6''-acetyl-galactoside))

PDB for HMDB0029236 (Cyanidin 3-(6''-acetyl-galactoside))

3D PDB for HMDB0029236 (Cyanidin 3-(6''-acetyl-galactoside))

SMILES for HMDB0029236 (Cyanidin 3-(6''-acetyl-galactoside))

INCHI for HMDB0029236 (Cyanidin 3-(6''-acetyl-galactoside))

Structure for HMDB0029236 (Cyanidin 3-(6''-acetyl-galactoside))

3D Structure for HMDB0029236 (Cyanidin 3-(6''-acetyl-galactoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra