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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

HMDB0029237

Secondary Accession Numbers

HMDB29237

Metabolite Identification

Common Name

Cyanidin 3-(6''-succinyl-glucoside)

Description

Cyanidin 3-(6''-succinyl-glucoside) belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Cyanidin 3-(6''-succinyl-glucoside) is found, on average, in the highest concentration within strawberries (Fragaria X ananassa). This could make cyanidin 3-(6''-succinyl-glucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyanidin 3-(6''-succinyl-glucoside).

Structure

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

Cyanidin 3-O-(6"-succinyl-glucoside)
  Mrv1652305231900222D          

 44 47  0  0  1  0            999 V2000
   -1.4289   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 16 27  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
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 28 35  1  0  0  0  0
 13 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  1  0  0  0
 36 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  6  0  0  0
 39 42  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  6  0  0  0
M  CHG  1  26   1
M  END

HMDB0029237
     RDKit          3D
Cyanidin 3-(6''-succinyl-glucoside)
 64 67  0  0  0  0  0  0  0  0999 V2000
    9.5038   -0.0483    0.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2603   -0.7831   -0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3413   -1.2863   -1.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8684   -1.0933   -1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988   -0.4064   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4971   -0.6942   -0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052   -1.4441   -1.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205   -0.1759   -0.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875   -0.4676   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902    0.2175    0.5015 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8344   -0.1229    0.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    0.2698    0.9296 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3810   -0.0346    0.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494    0.6956   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823    2.0746    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630    2.8517   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141    4.2088    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5202    4.8208    0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7254    4.9506   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7961    4.3331   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9087    5.1043   -1.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7254    2.9890   -1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6117    2.2211   -0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5837    0.9423   -0.9819 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.5382    0.1610   -0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6326   -1.2416   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051   -2.2084   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8699   -3.5487   -1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0169   -3.9631   -1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425   -5.3052   -2.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9705   -3.0051   -2.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1400   -3.3819   -2.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7932   -1.6828   -1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232   -0.5708    2.1993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0857   -0.5582    3.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606   -0.0058    2.8599 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5480   -0.8220    3.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069   -0.1867    1.9020 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4839    0.5855    2.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8638   -0.6929   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6446   -0.7099   -2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6984   -2.1949   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0828    0.6846   -0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1089   -0.6944    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747   -1.5713   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -0.1828   -1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754    1.3245    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129    1.3213    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470    2.5117    0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581    5.8129    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7777    6.0135    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6837    4.6479   -1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5485    2.4703   -1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -1.9586   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1066   -4.2852   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9007   -5.7403   -2.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2822   -4.3311   -2.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5755   -0.9583   -1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -1.5979    1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522   -1.4578    3.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    1.0373    3.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772   -1.6347    3.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210   -1.2485    1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104    0.0457    2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 12 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 10  1  0
 25 14  1  0
 33 26  1  0
 23 16  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  1
 12 48  1  1
 15 49  1  0
 18 50  1  0
 19 51  1  0
 21 52  1  0
 22 53  1  0
 27 54  1  0
 28 55  1  0
 30 56  1  0
 32 57  1  0
 33 58  1  0
 34 59  1  6
 35 60  1  0
 36 61  1  1
 37 62  1  0
 38 63  1  6
 39 64  1  0
M  CHG  1  24   1
M  END

Cyanidin 3-O-(6"-succinyl-glucoside)
  Mrv1652305231900222D          

 44 47  0  0  1  0            999 V2000
   -1.4289   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 16 27  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
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 28 35  1  0  0  0  0
 13 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  1  0  0  0
 36 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  6  0  0  0
 39 42  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  6  0  0  0
M  CHG  1  26   1
M  END
> <DATABASE_ID>
HMDB0029237

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(COC(=O)CCC(O)=O)O[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@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O14/c26-11-6-14(28)12-8-17(24(37-16(12)7-11)10-1-2-13(27)15(29)5-10)38-25-23(35)22(34)21(33)18(39-25)9-36-20(32)4-3-19(30)31/h1-2,5-8,18,21-23,25,33-35H,3-4,9H2,(H4-,26,27,28,29,30,31)/p+1/t18-,21-,22+,23-,25-/m1/s1

> <INCHI_KEY>
MIYGQTFETYBMKF-WVXUANQFSA-O

> <FORMULA>
C25H25O14

> <MOLECULAR_WEIGHT>
549.4576

> <EXACT_MASS>
549.124430508

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
52.04891871409069

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
0.6079999999999979

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.389075763338537

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.661662511204582

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649102975708135

> <JCHEM_POLAR_SURFACE_AREA>
236.80999999999995

> <JCHEM_REFRACTIVITY>
136.3023

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029237
     RDKit          3D
Cyanidin 3-(6''-succinyl-glucoside)
 64 67  0  0  0  0  0  0  0  0999 V2000
    9.5038   -0.0483    0.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2603   -0.7831   -0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3413   -1.2863   -1.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8684   -1.0933   -1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988   -0.4064   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4971   -0.6942   -0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052   -1.4441   -1.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205   -0.1759   -0.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875   -0.4676   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902    0.2175    0.5015 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8344   -0.1229    0.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    0.2698    0.9296 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3810   -0.0346    0.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494    0.6956   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823    2.0746    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630    2.8517   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141    4.2088    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5202    4.8208    0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7254    4.9506   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7961    4.3331   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9087    5.1043   -1.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7254    2.9890   -1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6117    2.2211   -0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5837    0.9423   -0.9819 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.5382    0.1610   -0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6326   -1.2416   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051   -2.2084   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8699   -3.5487   -1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0169   -3.9631   -1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425   -5.3052   -2.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9705   -3.0051   -2.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1400   -3.3819   -2.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7932   -1.6828   -1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232   -0.5708    2.1993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0857   -0.5582    3.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606   -0.0058    2.8599 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5480   -0.8220    3.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069   -0.1867    1.9020 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4839    0.5855    2.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8638   -0.6929   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6446   -0.7099   -2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6984   -2.1949   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0828    0.6846   -0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1089   -0.6944    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747   -1.5713   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -0.1828   -1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754    1.3245    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129    1.3213    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470    2.5117    0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581    5.8129    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7777    6.0135    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6837    4.6479   -1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5485    2.4703   -1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -1.9586   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1066   -4.2852   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9007   -5.7403   -2.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2822   -4.3311   -2.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5755   -0.9583   -1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -1.5979    1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522   -1.4578    3.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    1.0373    3.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772   -1.6347    3.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210   -1.2485    1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104    0.0457    2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 12 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 10  1  0
 25 14  1  0
 33 26  1  0
 23 16  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  1
 12 48  1  1
 15 49  1  0
 18 50  1  0
 19 51  1  0
 21 52  1  0
 22 53  1  0
 27 54  1  0
 28 55  1  0
 30 56  1  0
 32 57  1  0
 33 58  1  0
 34 59  1  6
 35 60  1  0
 36 61  1  1
 37 62  1  0
 38 63  1  6
 39 64  1  0
M  CHG  1  24   1
M  END

HEADER    PROTEIN                                 23-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Cyanidin 3-O-(6"-succinyl-glucoside)              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-19         0                                  
HETATM    1  H   UNK     0      -2.667 -10.780   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      -8.002 -10.780   0.000  0.00  0.00           H+0
HETATM   15  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -14.671 -14.630   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -12.003 -10.010   0.000  0.00  0.00           O+1
HETATM   27  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0      -6.668 -13.090   0.000  0.00  0.00           H+0
HETATM   38  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0      -4.001 -13.090   0.000  0.00  0.00           H+0
HETATM   41  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   43  H   UNK     0      -5.335 -10.780   0.000  0.00  0.00           H+0
HETATM   44  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12   42                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    2   13                                                       
CONECT   13   12   14   15   36                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   18   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   16   28                                                  
CONECT   28   27   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   28                                                       
CONECT   36   13   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39    2   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

COMPND    HMDB0029237
HETATM    1  O1  UNL     1       9.504  -0.048   0.109  1.00  0.00           O  
HETATM    2  C1  UNL     1       9.260  -0.783  -0.889  1.00  0.00           C  
HETATM    3  O2  UNL     1      10.341  -1.286  -1.590  1.00  0.00           O  
HETATM    4  C2  UNL     1       7.868  -1.093  -1.291  1.00  0.00           C  
HETATM    5  C3  UNL     1       6.899  -0.406  -0.355  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.497  -0.694  -0.727  1.00  0.00           C  
HETATM    7  O3  UNL     1       5.205  -1.444  -1.719  1.00  0.00           O  
HETATM    8  O4  UNL     1       4.421  -0.176  -0.032  1.00  0.00           O  
HETATM    9  C5  UNL     1       3.088  -0.468  -0.408  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.090   0.218   0.501  1.00  0.00           C  
HETATM   11  O5  UNL     1       0.834  -0.123   0.066  1.00  0.00           O  
HETATM   12  C7  UNL     1      -0.187   0.270   0.930  1.00  0.00           C  
HETATM   13  O6  UNL     1      -1.381  -0.035   0.303  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.449   0.696  -0.040  1.00  0.00           C  
HETATM   15  C9  UNL     1      -2.482   2.075   0.237  1.00  0.00           C  
HETATM   16  C10 UNL     1      -3.563   2.852  -0.101  1.00  0.00           C  
HETATM   17  C11 UNL     1      -3.614   4.209   0.163  1.00  0.00           C  
HETATM   18  O7  UNL     1      -2.520   4.821   0.802  1.00  0.00           O  
HETATM   19  C12 UNL     1      -4.725   4.951  -0.198  1.00  0.00           C  
HETATM   20  C13 UNL     1      -5.796   4.333  -0.828  1.00  0.00           C  
HETATM   21  O8  UNL     1      -6.909   5.104  -1.183  1.00  0.00           O  
HETATM   22  C14 UNL     1      -5.725   2.989  -1.080  1.00  0.00           C  
HETATM   23  C15 UNL     1      -4.612   2.221  -0.724  1.00  0.00           C  
HETATM   24  O9  UNL     1      -4.584   0.942  -0.982  1.00  0.00           O1+
HETATM   25  C16 UNL     1      -3.538   0.161  -0.660  1.00  0.00           C  
HETATM   26  C17 UNL     1      -3.633  -1.242  -1.001  1.00  0.00           C  
HETATM   27  C18 UNL     1      -2.705  -2.208  -0.759  1.00  0.00           C  
HETATM   28  C19 UNL     1      -2.870  -3.549  -1.122  1.00  0.00           C  
HETATM   29  C20 UNL     1      -4.017  -3.963  -1.763  1.00  0.00           C  
HETATM   30  O10 UNL     1      -4.142  -5.305  -2.107  1.00  0.00           O  
HETATM   31  C21 UNL     1      -4.971  -3.005  -2.020  1.00  0.00           C  
HETATM   32  O11 UNL     1      -6.140  -3.382  -2.663  1.00  0.00           O  
HETATM   33  C22 UNL     1      -4.793  -1.683  -1.654  1.00  0.00           C  
HETATM   34  C23 UNL     1       0.023  -0.571   2.199  1.00  0.00           C  
HETATM   35  O12 UNL     1      -1.086  -0.558   3.008  1.00  0.00           O  
HETATM   36  C24 UNL     1       1.261  -0.006   2.860  1.00  0.00           C  
HETATM   37  O13 UNL     1       1.548  -0.822   3.978  1.00  0.00           O  
HETATM   38  C25 UNL     1       2.407  -0.187   1.902  1.00  0.00           C  
HETATM   39  O14 UNL     1       3.484   0.585   2.341  1.00  0.00           O  
HETATM   40  H1  UNL     1      10.864  -0.693  -2.219  1.00  0.00           H  
HETATM   41  H2  UNL     1       7.645  -0.710  -2.309  1.00  0.00           H  
HETATM   42  H3  UNL     1       7.698  -2.195  -1.236  1.00  0.00           H  
HETATM   43  H4  UNL     1       7.083   0.685  -0.434  1.00  0.00           H  
HETATM   44  H5  UNL     1       7.109  -0.694   0.699  1.00  0.00           H  
HETATM   45  H6  UNL     1       2.975  -1.571  -0.377  1.00  0.00           H  
HETATM   46  H7  UNL     1       2.905  -0.183  -1.485  1.00  0.00           H  
HETATM   47  H8  UNL     1       2.275   1.325   0.393  1.00  0.00           H  
HETATM   48  H9  UNL     1      -0.113   1.321   1.217  1.00  0.00           H  
HETATM   49  H10 UNL     1      -1.647   2.512   0.719  1.00  0.00           H  
HETATM   50  H11 UNL     1      -2.558   5.813   0.994  1.00  0.00           H  
HETATM   51  H12 UNL     1      -4.778   6.013   0.002  1.00  0.00           H  
HETATM   52  H13 UNL     1      -7.684   4.648  -1.640  1.00  0.00           H  
HETATM   53  H14 UNL     1      -6.548   2.470  -1.574  1.00  0.00           H  
HETATM   54  H15 UNL     1      -1.792  -1.959  -0.265  1.00  0.00           H  
HETATM   55  H16 UNL     1      -2.107  -4.285  -0.910  1.00  0.00           H  
HETATM   56  H17 UNL     1      -4.901  -5.740  -2.565  1.00  0.00           H  
HETATM   57  H18 UNL     1      -6.282  -4.331  -2.932  1.00  0.00           H  
HETATM   58  H19 UNL     1      -5.576  -0.958  -1.877  1.00  0.00           H  
HETATM   59  H20 UNL     1       0.305  -1.598   1.839  1.00  0.00           H  
HETATM   60  H21 UNL     1      -1.252  -1.458   3.353  1.00  0.00           H  
HETATM   61  H22 UNL     1       1.083   1.037   3.140  1.00  0.00           H  
HETATM   62  H23 UNL     1       0.977  -1.635   3.985  1.00  0.00           H  
HETATM   63  H24 UNL     1       2.721  -1.248   1.971  1.00  0.00           H  
HETATM   64  H25 UNL     1       4.310   0.046   2.402  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   40
CONECT    4    5   41   42
CONECT    5    6   43   44
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   45   46
CONECT   10   11   38   47
CONECT   11   12
CONECT   12   13   34   48
CONECT   13   14
CONECT   14   15   15   25
CONECT   15   16   49
CONECT   16   17   17   23
CONECT   17   18   19
CONECT   18   50
CONECT   19   20   20   51
CONECT   20   21   22
CONECT   21   52
CONECT   22   23   23   53
CONECT   23   24
CONECT   24   25   25
CONECT   25   26
CONECT   26   27   27   33
CONECT   27   28   54
CONECT   28   29   29   55
CONECT   29   30   31
CONECT   30   56
CONECT   31   32   33   33
CONECT   32   57
CONECT   33   58
CONECT   34   35   36   59
CONECT   35   60
CONECT   36   37   38   61
CONECT   37   62
CONECT   38   39   63
CONECT   39   64
END

HMDB0029237
     RDKit          3D
Cyanidin 3-(6''-succinyl-glucoside)
 64 67  0  0  0  0  0  0  0  0999 V2000
    9.5038   -0.0483    0.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2603   -0.7831   -0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3413   -1.2863   -1.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8684   -1.0933   -1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988   -0.4064   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4971   -0.6942   -0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052   -1.4441   -1.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205   -0.1759   -0.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875   -0.4676   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902    0.2175    0.5015 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8344   -0.1229    0.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    0.2698    0.9296 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3810   -0.0346    0.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494    0.6956   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823    2.0746    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630    2.8517   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141    4.2088    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5202    4.8208    0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7254    4.9506   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7961    4.3331   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9087    5.1043   -1.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7254    2.9890   -1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6117    2.2211   -0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5837    0.9423   -0.9819 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.5382    0.1610   -0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6326   -1.2416   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051   -2.2084   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8699   -3.5487   -1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0169   -3.9631   -1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425   -5.3052   -2.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9705   -3.0051   -2.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1400   -3.3819   -2.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7932   -1.6828   -1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232   -0.5708    2.1993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0857   -0.5582    3.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606   -0.0058    2.8599 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5480   -0.8220    3.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069   -0.1867    1.9020 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4839    0.5855    2.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8638   -0.6929   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6446   -0.7099   -2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6984   -2.1949   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0828    0.6846   -0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1089   -0.6944    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747   -1.5713   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -0.1828   -1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754    1.3245    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129    1.3213    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470    2.5117    0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581    5.8129    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7777    6.0135    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6837    4.6479   -1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5485    2.4703   -1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -1.9586   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1066   -4.2852   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9007   -5.7403   -2.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2822   -4.3311   -2.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5755   -0.9583   -1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -1.5979    1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522   -1.4578    3.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    1.0373    3.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772   -1.6347    3.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210   -1.2485    1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104    0.0457    2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 12 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 10  1  0
 25 14  1  0
 33 26  1  0
 23 16  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  1
 12 48  1  1
 15 49  1  0
 18 50  1  0
 19 51  1  0
 21 52  1  0
 22 53  1  0
 27 54  1  0
 28 55  1  0
 30 56  1  0
 32 57  1  0
 33 58  1  0
 34 59  1  6
 35 60  1  0
 36 61  1  1
 37 62  1  0
 38 63  1  6
 39 64  1  0
M  CHG  1  24   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cyanidin 3-(6-O-succinoyl-beta-D-glucopyranoside)	HMDB
Cyanidin 3-O-(6''-succinyl-glucoside)	HMDB

Chemical Formula

C₂₅H₂₅O₁₄

Average Molecular Weight

549.4576

Monoisotopic Molecular Weight

549.124430508

IUPAC Name

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

CAS Registry Number

216692-08-9

SMILES

[H][C@]1(COC(=O)CCC(O)=O)O[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@]1([H])O

InChI Identifier

InChI=1S/C25H24O14/c26-11-6-14(28)12-8-17(24(37-16(12)7-11)10-1-2-13(27)15(29)5-10)38-25-23(35)22(34)21(33)18(39-25)9-36-20(32)4-3-19(30)31/h1-2,5-8,18,21-23,25,33-35H,3-4,9H2,(H4-,26,27,28,29,30,31)/p+1/t18-,21-,22+,23-,25-/m1/s1

InChI Key

MIYGQTFETYBMKF-WVXUANQFSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Dibenzopyran
Benzopyran
2-benzopyran
1-benzopyran
Benzofuran
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Ketal
Phenol
Monocyclic benzene moiety
Benzenoid
Furan
Heteroaromatic compound
Oxacycle
Acetal
Organoheterocyclic compound
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029237)
Cytoplasm (HMDB: HMDB0029237)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029237)

Source

Endogenous

Endogenous (HMDB: HMDB0029237)

Plant

Plant (HMDB: HMDB0029237)

Exogenous

Food

Food (HMDB: HMDB0029237)

Fruit

Berry

Strawberry (FooDB: FOOD00083)

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	0.36 g/L	ALOGPS
logP	1.68	ALOGPS
logP	0.61	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.66	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	236.81 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	136.3 m³·mol⁻¹	ChemAxon
Polarizability	52.05 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]+	226.272	31661259
DarkChem	[M-H]-	221.414	31661259
DeepCCS	[M+H]+	202.417	30932474
DeepCCS	[M-H]-	200.323	30932474
DeepCCS	[M-2H]-	233.799	30932474
DeepCCS	[M+Na]+	208.167	30932474
AllCCS	[M+H]+	219.9	32859911
AllCCS	[M+H-H2O]+	218.4	32859911
AllCCS	[M+NH4]+	221.3	32859911
AllCCS	[M+Na]+	221.7	32859911
AllCCS	[M-H]-	217.9	32859911
AllCCS	[M+Na-2H]-	219.4	32859911
AllCCS	[M+HCOO]-	221.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 3-(6''-succinyl-glucoside)	[H][C@]1(COC(=O)CCC(O)=O)O[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@]1([H])O	7881.4	Standard polar	33892256
Cyanidin 3-(6''-succinyl-glucoside)	[H][C@]1(COC(=O)CCC(O)=O)O[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@]1([H])O	4683.8	Standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside)	[H][C@]1(COC(=O)CCC(O)=O)O[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@]1([H])O	5124.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 3-(6''-succinyl-glucoside),1TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=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	4897.9	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C12	4929.4	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4975.6	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4943.5	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),1TMS,isomer #5	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4957.2	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),1TMS,isomer #6	C[Si](C)(C)O[C@H]1[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@@H]1O	4961.4	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),1TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](COC(=O)CCC(=O)O)[C@H]1O	4932.3	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),1TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](COC(=O)CCC(=O)O)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O	4944.0	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=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	4733.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TMS,isomer #10	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4805.6	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C12	4813.9	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	4796.5	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	4827.4	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4824.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4808.2	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4841.2	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TMS,isomer #17	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4785.5	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4799.5	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4808.2	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(=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	4749.0	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4787.2	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4820.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4825.6	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TMS,isomer #23	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	4819.9	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TMS,isomer #24	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4800.1	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TMS,isomer #25	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4834.6	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TMS,isomer #26	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@@H]1COC(=O)CCC(=O)O	4875.5	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TMS,isomer #27	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](COC(=O)CCC(=O)O)[C@H]1O	4848.1	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TMS,isomer #28	C[Si](C)(C)O[C@@H]1[C@@H](COC(=O)CCC(=O)O)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O[Si](C)(C)C	4850.3	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(=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	4716.3	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(=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	4725.7	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(=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	4802.5	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(=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	4780.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(=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	4786.2	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TMS,isomer #8	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4803.7	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4795.9	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=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	4581.0	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(=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	4638.1	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #11	C[Si](C)(C)OC(=O)CCC(=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	4662.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #12	C[Si](C)(C)OC(=O)CCC(=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	4623.9	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #13	C[Si](C)(C)OC(=O)CCC(=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	4622.1	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #14	C[Si](C)(C)OC(=O)CCC(=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	4586.5	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #15	C[Si](C)(C)OC(=O)CCC(=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	4614.6	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #16	C[Si](C)(C)OC(=O)CCC(=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	4627.9	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #17	C[Si](C)(C)OC(=O)CCC(=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	4590.5	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #18	C[Si](C)(C)OC(=O)CCC(=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	4618.1	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #19	C[Si](C)(C)OC(=O)CCC(=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	4718.0	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(=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	4531.4	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #20	C[Si](C)(C)OC(=O)CCC(=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	4754.7	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #21	C[Si](C)(C)OC(=O)CCC(=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	4728.2	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #22	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4690.9	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #23	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4658.5	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #24	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4694.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #25	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4602.6	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #26	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4611.6	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4643.2	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4609.5	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4646.7	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(=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	4537.4	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #30	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4653.6	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #31	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	4647.1	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #32	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4614.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #33	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4652.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #34	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	4730.6	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #35	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	4752.7	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #36	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C12	4720.7	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #37	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4746.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #38	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4768.0	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #39	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4652.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(=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	4653.9	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #40	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4657.1	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #41	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4734.6	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #42	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4616.6	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #43	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4620.6	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #44	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4658.1	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #45	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4666.1	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #46	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4665.4	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #47	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4719.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #48	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4742.7	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #49	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4725.9	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(=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	4620.6	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #50	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4709.2	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #51	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4700.1	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #52	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4733.1	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #53	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4725.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #54	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4745.4	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #55	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	4716.3	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #56	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](COC(=O)CCC(=O)O)[C@H]1O[Si](C)(C)C	4805.5	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(=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	4645.5	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(=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	4546.3	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(=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	4554.6	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(=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	4672.3	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=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	4490.7	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(=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	4471.2	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #11	C[Si](C)(C)OC(=O)CCC(=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	4440.1	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #12	C[Si](C)(C)OC(=O)CCC(=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	4474.7	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #13	C[Si](C)(C)OC(=O)CCC(=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	4584.5	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #14	C[Si](C)(C)OC(=O)CCC(=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	4606.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #15	C[Si](C)(C)OC(=O)CCC(=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	4589.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #16	C[Si](C)(C)OC(=O)CCC(=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	4524.1	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #17	C[Si](C)(C)OC(=O)CCC(=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	4496.5	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #18	C[Si](C)(C)OC(=O)CCC(=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	4462.3	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #19	C[Si](C)(C)OC(=O)CCC(=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	4498.2	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(=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	4496.9	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #20	C[Si](C)(C)OC(=O)CCC(=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	4500.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #21	C[Si](C)(C)OC(=O)CCC(=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	4464.1	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #22	C[Si](C)(C)OC(=O)CCC(=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	4499.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #23	C[Si](C)(C)OC(=O)CCC(=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	4614.6	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #24	C[Si](C)(C)OC(=O)CCC(=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	4632.4	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #25	C[Si](C)(C)OC(=O)CCC(=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	4619.2	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #26	C[Si](C)(C)OC(=O)CCC(=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	4565.1	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #27	C[Si](C)(C)OC(=O)CCC(=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	4522.6	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #28	C[Si](C)(C)OC(=O)CCC(=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	4559.7	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #29	C[Si](C)(C)OC(=O)CCC(=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	4541.2	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(=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	4519.6	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #30	C[Si](C)(C)OC(=O)CCC(=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	4561.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #31	C[Si](C)(C)OC(=O)CCC(=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	4549.2	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #32	C[Si](C)(C)OC(=O)CCC(=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	4547.4	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #33	C[Si](C)(C)OC(=O)CCC(=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	4563.2	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #34	C[Si](C)(C)OC(=O)CCC(=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	4555.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #35	C[Si](C)(C)OC(=O)CCC(=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	4717.2	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #36	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4626.3	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #37	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4634.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #38	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4523.0	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #39	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4526.5	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(=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	4478.4	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #40	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4614.7	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #41	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4488.6	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #42	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4492.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #43	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4520.1	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #44	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4526.1	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #45	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4554.9	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #46	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4559.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #47	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4571.7	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #48	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4581.1	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #49	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4552.0	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(=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	4517.3	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #50	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4545.2	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #51	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4581.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #52	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4569.5	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #53	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4574.1	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #54	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	4561.7	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #55	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C12	4701.4	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #56	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4725.2	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #57	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4589.4	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #58	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4597.2	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #59	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4595.2	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(=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	4492.3	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #60	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4599.1	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #61	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4604.9	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #62	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4579.7	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #63	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4587.0	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #64	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4566.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #65	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4606.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #66	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4679.1	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #67	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4674.6	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #68	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4683.3	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #69	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4667.9	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(=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	4466.7	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #70	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	4685.9	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(=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	4437.2	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),4TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(=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	4471.9	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=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	5216.4	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C12	5190.7	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5210.9	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5226.3	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	5232.3	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@@H]1O	5218.3	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](COC(=O)CCC(=O)O)[C@H]1O	5193.4	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COC(=O)CCC(=O)O)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O	5201.3	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=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	5236.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	5247.4	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C=C12	5258.3	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C12	5242.6	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C12	5277.3	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5281.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5265.6	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5300.5	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	5272.3	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	5270.9	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1O	5273.5	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(=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	5253.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	5258.2	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5295.7	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	5308.7	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	5271.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O	5258.5	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5294.3	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@@H]1COC(=O)CCC(=O)O	5327.1	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](COC(=O)CCC(=O)O)[C@H]1O	5306.9	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COC(=O)CCC(=O)O)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5312.0	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(=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	5239.6	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(=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	5229.0	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(=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	5295.2	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CCC(=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	5268.2	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCC(=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	5279.5	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5258.3	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5248.5	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=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	5269.6	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CCC(=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	5288.9	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CCC(=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	5311.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CCC(=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	5306.6	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CCC(=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	5279.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)CCC(=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	5246.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)CCC(=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	5264.4	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)CCC(=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	5269.1	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)CCC(=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	5237.5	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)CCC(=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	5252.4	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)CCC(=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	5338.4	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(=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	5276.4	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)CCC(=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	5357.6	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)CCC(=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	5343.9	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5311.0	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5288.5	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5324.3	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	5337.5	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	5326.6	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1O	5282.2	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	5261.4	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5294.0	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(=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	5264.9	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	5319.0	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	5278.6	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O	5258.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5289.3	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C12	5332.0	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C12	5350.7	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C=C12	5329.1	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5365.2	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5382.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	5314.3	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(=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	5287.9	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	5310.0	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5361.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	5294.5	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	5289.4	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	5327.6	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	5323.8	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	5351.0	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	5313.7	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5331.6	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	5337.6	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(=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	5252.5	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #50	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5309.1	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #51	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	5321.9	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	5353.7	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #53	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O	5310.0	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #54	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5325.7	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #55	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5305.2	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #56	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](COC(=O)CCC(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	5422.7	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CCC(=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	5275.1	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCC(=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	5308.0	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CCC(=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	5297.1	Semi standard non polar	33892256
Cyanidin 3-(6''-succinyl-glucoside),3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CCC(=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	5324.4	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''-succinyl-glucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-001r-9560540000-11205316233ccd1196ca	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-succinyl-glucoside) GC-MS (2 TMS) - 70eV, Positive	splash10-004i-9531037000-60b6eb1d35cd54bbb24e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-succinyl-glucoside) GC-MS ("Cyanidin 3-(6''-succinyl-glucoside),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-succinyl-glucoside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-succinyl-glucoside) 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-(6''-succinyl-glucoside) 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-(6''-succinyl-glucoside) 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-(6''-succinyl-glucoside) 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-(6''-succinyl-glucoside) 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-(6''-succinyl-glucoside) 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-(6''-succinyl-glucoside) 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-(6''-succinyl-glucoside) 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-(6''-succinyl-glucoside) 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-(6''-succinyl-glucoside) 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-(6''-succinyl-glucoside) 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-(6''-succinyl-glucoside) 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-(6''-succinyl-glucoside) 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-(6''-succinyl-glucoside) 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-(6''-succinyl-glucoside) 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-(6''-succinyl-glucoside) 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-(6''-succinyl-glucoside) 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-(6''-succinyl-glucoside) 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-(6''-succinyl-glucoside) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-succinyl-glucoside) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-succinyl-glucoside) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-succinyl-glucoside) 10V, Positive-QTOF	splash10-0udi-0000090000-a28b6ae1c9984e1cc395	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-succinyl-glucoside) 20V, Positive-QTOF	splash10-0udi-1000090000-2b63f5c3321dcfe2bd90	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-succinyl-glucoside) 40V, Positive-QTOF	splash10-002b-3920030000-0201f31e67904d205c23	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-succinyl-glucoside) 10V, Negative-QTOF	splash10-0002-0000090000-a3e6091c4e3b87abffea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-succinyl-glucoside) 20V, Negative-QTOF	splash10-0002-4200090000-2b095a6358fa5fcdc91f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-succinyl-glucoside) 40V, Negative-QTOF	splash10-066r-8900000000-27ed60ebea9c636697b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-succinyl-glucoside) 10V, Positive-QTOF	splash10-000i-0090530000-358a1a616b54fba778b5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-succinyl-glucoside) 20V, Positive-QTOF	splash10-000i-0090200000-6316d8f8a101ee035cc4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-succinyl-glucoside) 40V, Positive-QTOF	splash10-00dr-8490210000-19beacf212ee6ce86152	2021-09-23	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

FDB000013

KNApSAcK ID

Not Available

Chemspider ID

30776741

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100917934

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Cyanidin 3-(6''-succinyl-glucoside) (HMDB0029237)

MOL for HMDB0029237 (Cyanidin 3-(6''-succinyl-glucoside))

3D MOL for HMDB0029237 (Cyanidin 3-(6''-succinyl-glucoside))

3D SDF for HMDB0029237 (Cyanidin 3-(6''-succinyl-glucoside))

3D-SDF for HMDB0029237 (Cyanidin 3-(6''-succinyl-glucoside))

PDB for HMDB0029237 (Cyanidin 3-(6''-succinyl-glucoside))

3D PDB for HMDB0029237 (Cyanidin 3-(6''-succinyl-glucoside))

SMILES for HMDB0029237 (Cyanidin 3-(6''-succinyl-glucoside))

INCHI for HMDB0029237 (Cyanidin 3-(6''-succinyl-glucoside))

Structure for HMDB0029237 (Cyanidin 3-(6''-succinyl-glucoside))

3D Structure for HMDB0029237 (Cyanidin 3-(6''-succinyl-glucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra