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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:10 UTC

Update Date

2022-03-07 02:52:05 UTC

HMDB ID

HMDB0029247

Secondary Accession Numbers

HMDB29247

Metabolite Identification

Common Name

Delphinidin 3-(6''-malonyl-glucoside)

Description

Delphinidin 3-(6''-malonyl-glucoside) belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Delphinidin 3-(6''-malonyl-glucoside) is an extremely weak basic (essentially neutral) compound (based on its pKa). A polyphenol compound found in foods of plant origin (PhenolExplorer).

Structure

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


  Mrv0541 02241212102D          

 39 42  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   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   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   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
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 30  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 12 20  1  0  0  0  0
 25 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  1  0  0  0
 23 30  1  1  0  0  0
 21 32  1  0  0  0  0
  4 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 37  2  0  0  0  0
 35 38  2  0  0  0  0
 22 39  1  6  0  0  0
M  CHG  1  10   1
M  END

HMDB0029247
     RDKit          3D
Delphinidin 3-(6''-malonyl-glucoside)
 62 65  0  0  0  0  0  0  0  0999 V2000
    9.2232    1.0720   -0.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1507    0.5113   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6440    0.2650    0.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3446    0.0720   -1.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1922   -0.7618   -1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527   -1.9976   -0.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9648   -0.2329   -0.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232   -0.9940   -0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104    0.0260   -0.2968 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4806   -0.5327    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898    0.3451   -0.3709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7679    0.0466    0.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836   -0.1842   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798   -0.1420   -1.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309   -0.3780   -2.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202   -0.3581   -4.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766   -0.0793   -4.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073   -0.6066   -4.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4364   -0.8807   -3.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6563   -1.1392   -4.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3461   -0.8994   -2.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -0.6490   -1.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1455   -0.6892   -0.6089 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.0262   -0.4621    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878   -0.5406    1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933   -0.5326    2.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -0.6016    3.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4384   -0.5919    4.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7813   -0.6814    4.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075   -0.7444    5.6966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7787   -0.6894    3.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1187   -0.7709    3.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5024   -0.6238    2.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085    1.7549    0.0863 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5101    2.4583   -0.9393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674    1.7083    1.2411 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3829    1.0204    2.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402    1.0471    0.7523 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0508    1.9639    0.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115    1.0254    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9173    0.9936   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9595   -0.4222   -2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1307   -1.3585    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   -1.8444   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    0.5198   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573    0.3340   -1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718    0.0803   -2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690    0.1199   -4.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3779   -0.5906   -5.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4608   -1.3411   -4.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2072   -1.1089   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   -0.4806    2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173   -0.6508    5.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9286   -0.7844    6.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4310   -0.8266    4.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3575   -0.6324    1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    2.2816    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    3.4223   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    2.7415    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    0.5075    2.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892    0.5533    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745    1.9337   -0.7029 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  2  0
  5  7  1  0
  7  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  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 11 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38  9  1  0
 24 13  1  0
 33 25  1  0
 22 15  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  6
 11 46  1  6
 14 47  1  0
 17 48  1  0
 18 49  1  0
 20 50  1  0
 21 51  1  0
 26 52  1  0
 28 53  1  0
 30 54  1  0
 32 55  1  0
 33 56  1  0
 34 57  1  1
 35 58  1  0
 36 59  1  1
 37 60  1  0
 38 61  1  1
 39 62  1  0
M  CHG  1  23   1
M  END


  Mrv0541 02241212102D          

 39 42  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   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   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   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
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 30  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 12 20  1  0  0  0  0
 25 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  1  0  0  0
 23 30  1  1  0  0  0
 21 32  1  0  0  0  0
  4 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 37  2  0  0  0  0
 35 38  2  0  0  0  0
 22 39  1  6  0  0  0
M  CHG  1  10   1
M  END
> <DATABASE_ID>
HMDB0029247

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,33-35H,6-7H2,(H5-,25,26,27,28,29,30,32)/p+1/t16-,20-,21+,22-,24-/m1/s1

> <INCHI_KEY>
FNFHDAUGLIPVPU-XQKZCQIMSA-O

> <FORMULA>
C24H23O15

> <MOLECULAR_WEIGHT>
551.4304

> <EXACT_MASS>
551.103695066

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
50.86124544704411

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.3910999999999989

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.366933906435336

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.293967561844746

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678969587887022

> <JCHEM_POLAR_SURFACE_AREA>
257.03999999999996

> <JCHEM_REFRACTIVITY>
133.734

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029247
     RDKit          3D
Delphinidin 3-(6''-malonyl-glucoside)
 62 65  0  0  0  0  0  0  0  0999 V2000
    9.2232    1.0720   -0.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1507    0.5113   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6440    0.2650    0.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3446    0.0720   -1.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1922   -0.7618   -1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527   -1.9976   -0.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9648   -0.2329   -0.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232   -0.9940   -0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104    0.0260   -0.2968 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4806   -0.5327    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898    0.3451   -0.3709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7679    0.0466    0.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836   -0.1842   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798   -0.1420   -1.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309   -0.3780   -2.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202   -0.3581   -4.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766   -0.0793   -4.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073   -0.6066   -4.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4364   -0.8807   -3.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6563   -1.1392   -4.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3461   -0.8994   -2.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -0.6490   -1.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1455   -0.6892   -0.6089 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.0262   -0.4621    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878   -0.5406    1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933   -0.5326    2.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -0.6016    3.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4384   -0.5919    4.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7813   -0.6814    4.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075   -0.7444    5.6966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7787   -0.6894    3.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1187   -0.7709    3.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5024   -0.6238    2.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085    1.7549    0.0863 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5101    2.4583   -0.9393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674    1.7083    1.2411 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3829    1.0204    2.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402    1.0471    0.7523 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0508    1.9639    0.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115    1.0254    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9173    0.9936   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9595   -0.4222   -2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1307   -1.3585    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   -1.8444   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    0.5198   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573    0.3340   -1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718    0.0803   -2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690    0.1199   -4.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3779   -0.5906   -5.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4608   -1.3411   -4.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2072   -1.1089   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   -0.4806    2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173   -0.6508    5.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9286   -0.7844    6.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4310   -0.8266    4.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3575   -0.6324    1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    2.2816    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    3.4223   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    2.7415    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    0.5075    2.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892    0.5533    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745    1.9337   -0.7029 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  2  0
  5  7  1  0
  7  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  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 11 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38  9  1  0
 24 13  1  0
 33 25  1  0
 22 15  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  6
 11 46  1  6
 14 47  1  0
 17 48  1  0
 18 49  1  0
 20 50  1  0
 21 51  1  0
 26 52  1  0
 28 53  1  0
 30 54  1  0
 32 55  1  0
 33 56  1  0
 34 57  1  1
 35 58  1  0
 36 59  1  1
 37 60  1  0
 38 61  1  1
 39 62  1  0
M  CHG  1  23   1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+1
HETATM   11  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   30    2   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5   31                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    3   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10    1   12                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   12                                                       
CONECT   21   25   32                                                       
CONECT   22   23   28   39                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   21   24   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   22   29                                                  
CONECT   29   28                                                            
CONECT   30    1   23                                                       
CONECT   31    4                                                            
CONECT   32   21   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35                                                            
CONECT   37   33                                                            
CONECT   38   35                                                            
CONECT   39   22                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0029247
HETATM    1  O1  UNL     1       9.223   1.072  -0.510  1.00  0.00           O  
HETATM    2  C1  UNL     1       8.151   0.511  -0.388  1.00  0.00           C  
HETATM    3  O2  UNL     1       7.644   0.265   0.913  1.00  0.00           O  
HETATM    4  C2  UNL     1       7.345   0.072  -1.553  1.00  0.00           C  
HETATM    5  C3  UNL     1       6.192  -0.762  -1.087  1.00  0.00           C  
HETATM    6  O3  UNL     1       6.353  -1.998  -0.907  1.00  0.00           O  
HETATM    7  O4  UNL     1       4.965  -0.233  -0.848  1.00  0.00           O  
HETATM    8  C4  UNL     1       3.823  -0.994  -0.400  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.710   0.026  -0.297  1.00  0.00           C  
HETATM   10  O5  UNL     1       1.481  -0.533   0.098  1.00  0.00           O  
HETATM   11  C6  UNL     1       0.490   0.345  -0.371  1.00  0.00           C  
HETATM   12  O6  UNL     1      -0.768   0.047   0.127  1.00  0.00           O  
HETATM   13  C7  UNL     1      -1.884  -0.184  -0.580  1.00  0.00           C  
HETATM   14  C8  UNL     1      -1.880  -0.142  -1.974  1.00  0.00           C  
HETATM   15  C9  UNL     1      -3.031  -0.378  -2.663  1.00  0.00           C  
HETATM   16  C10 UNL     1      -3.120  -0.358  -4.076  1.00  0.00           C  
HETATM   17  O7  UNL     1      -1.977  -0.079  -4.811  1.00  0.00           O  
HETATM   18  C11 UNL     1      -4.307  -0.607  -4.690  1.00  0.00           C  
HETATM   19  C12 UNL     1      -5.436  -0.881  -3.968  1.00  0.00           C  
HETATM   20  O8  UNL     1      -6.656  -1.139  -4.611  1.00  0.00           O  
HETATM   21  C13 UNL     1      -5.346  -0.899  -2.583  1.00  0.00           C  
HETATM   22  C14 UNL     1      -4.145  -0.649  -1.921  1.00  0.00           C  
HETATM   23  O9  UNL     1      -4.145  -0.689  -0.609  1.00  0.00           O1+
HETATM   24  C15 UNL     1      -3.026  -0.462   0.115  1.00  0.00           C  
HETATM   25  C16 UNL     1      -3.188  -0.541   1.538  1.00  0.00           C  
HETATM   26  C17 UNL     1      -2.193  -0.533   2.483  1.00  0.00           C  
HETATM   27  C18 UNL     1      -2.483  -0.602   3.828  1.00  0.00           C  
HETATM   28  O10 UNL     1      -1.438  -0.592   4.729  1.00  0.00           O  
HETATM   29  C19 UNL     1      -3.781  -0.681   4.330  1.00  0.00           C  
HETATM   30  O11 UNL     1      -4.007  -0.744   5.697  1.00  0.00           O  
HETATM   31  C20 UNL     1      -4.779  -0.689   3.399  1.00  0.00           C  
HETATM   32  O12 UNL     1      -6.119  -0.771   3.812  1.00  0.00           O  
HETATM   33  C21 UNL     1      -4.502  -0.624   2.060  1.00  0.00           C  
HETATM   34  C22 UNL     1       0.909   1.755   0.086  1.00  0.00           C  
HETATM   35  O13 UNL     1       1.510   2.458  -0.939  1.00  0.00           O  
HETATM   36  C23 UNL     1       1.867   1.708   1.241  1.00  0.00           C  
HETATM   37  O14 UNL     1       1.383   1.020   2.343  1.00  0.00           O  
HETATM   38  C24 UNL     1       3.140   1.047   0.752  1.00  0.00           C  
HETATM   39  O15 UNL     1       4.051   1.964   0.289  1.00  0.00           O  
HETATM   40  H1  UNL     1       7.512   1.025   1.567  1.00  0.00           H  
HETATM   41  H2  UNL     1       6.917   0.994  -2.012  1.00  0.00           H  
HETATM   42  H3  UNL     1       7.959  -0.422  -2.309  1.00  0.00           H  
HETATM   43  H4  UNL     1       4.131  -1.358   0.620  1.00  0.00           H  
HETATM   44  H5  UNL     1       3.604  -1.844  -1.044  1.00  0.00           H  
HETATM   45  H6  UNL     1       2.642   0.520  -1.284  1.00  0.00           H  
HETATM   46  H7  UNL     1       0.557   0.334  -1.465  1.00  0.00           H  
HETATM   47  H8  UNL     1      -0.972   0.080  -2.513  1.00  0.00           H  
HETATM   48  H9  UNL     1      -1.069   0.120  -4.494  1.00  0.00           H  
HETATM   49  H10 UNL     1      -4.378  -0.591  -5.766  1.00  0.00           H  
HETATM   50  H11 UNL     1      -7.461  -1.341  -4.002  1.00  0.00           H  
HETATM   51  H12 UNL     1      -6.207  -1.109  -1.986  1.00  0.00           H  
HETATM   52  H13 UNL     1      -1.173  -0.481   2.133  1.00  0.00           H  
HETATM   53  H14 UNL     1      -1.617  -0.651   5.740  1.00  0.00           H  
HETATM   54  H15 UNL     1      -4.929  -0.784   6.085  1.00  0.00           H  
HETATM   55  H16 UNL     1      -6.431  -0.827   4.750  1.00  0.00           H  
HETATM   56  H17 UNL     1      -5.358  -0.632   1.392  1.00  0.00           H  
HETATM   57  H18 UNL     1      -0.012   2.282   0.454  1.00  0.00           H  
HETATM   58  H19 UNL     1       1.349   3.422  -0.764  1.00  0.00           H  
HETATM   59  H20 UNL     1       2.142   2.742   1.560  1.00  0.00           H  
HETATM   60  H21 UNL     1       2.105   0.508   2.788  1.00  0.00           H  
HETATM   61  H22 UNL     1       3.589   0.553   1.638  1.00  0.00           H  
HETATM   62  H23 UNL     1       4.075   1.934  -0.703  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   40
CONECT    4    5   41   42
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   43   44
CONECT    9   10   38   45
CONECT   10   11
CONECT   11   12   34   46
CONECT   12   13
CONECT   13   14   14   24
CONECT   14   15   47
CONECT   15   16   16   22
CONECT   16   17   18
CONECT   17   48
CONECT   18   19   19   49
CONECT   19   20   21
CONECT   20   50
CONECT   21   22   22   51
CONECT   22   23
CONECT   23   24   24
CONECT   24   25
CONECT   25   26   26   33
CONECT   26   27   52
CONECT   27   28   29   29
CONECT   28   53
CONECT   29   30   31
CONECT   30   54
CONECT   31   32   33   33
CONECT   32   55
CONECT   33   56
CONECT   34   35   36   57
CONECT   35   58
CONECT   36   37   38   59
CONECT   37   60
CONECT   38   39   61
CONECT   39   62
END

HMDB0029247
     RDKit          3D
Delphinidin 3-(6''-malonyl-glucoside)
 62 65  0  0  0  0  0  0  0  0999 V2000
    9.2232    1.0720   -0.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1507    0.5113   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6440    0.2650    0.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3446    0.0720   -1.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1922   -0.7618   -1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527   -1.9976   -0.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9648   -0.2329   -0.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232   -0.9940   -0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104    0.0260   -0.2968 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4806   -0.5327    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898    0.3451   -0.3709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7679    0.0466    0.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836   -0.1842   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798   -0.1420   -1.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309   -0.3780   -2.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202   -0.3581   -4.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766   -0.0793   -4.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073   -0.6066   -4.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4364   -0.8807   -3.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6563   -1.1392   -4.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3461   -0.8994   -2.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -0.6490   -1.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1455   -0.6892   -0.6089 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.0262   -0.4621    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878   -0.5406    1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933   -0.5326    2.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -0.6016    3.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4384   -0.5919    4.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7813   -0.6814    4.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075   -0.7444    5.6966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7787   -0.6894    3.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1187   -0.7709    3.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5024   -0.6238    2.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085    1.7549    0.0863 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5101    2.4583   -0.9393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674    1.7083    1.2411 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3829    1.0204    2.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402    1.0471    0.7523 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0508    1.9639    0.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115    1.0254    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9173    0.9936   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9595   -0.4222   -2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1307   -1.3585    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   -1.8444   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    0.5198   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573    0.3340   -1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718    0.0803   -2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690    0.1199   -4.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3779   -0.5906   -5.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4608   -1.3411   -4.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2072   -1.1089   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   -0.4806    2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173   -0.6508    5.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9286   -0.7844    6.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4310   -0.8266    4.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3575   -0.6324    1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    2.2816    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    3.4223   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    2.7415    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    0.5075    2.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892    0.5533    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745    1.9337   -0.7029 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  2  0
  5  7  1  0
  7  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  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 11 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38  9  1  0
 24 13  1  0
 33 25  1  0
 22 15  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  6
 11 46  1  6
 14 47  1  0
 17 48  1  0
 18 49  1  0
 20 50  1  0
 21 51  1  0
 26 52  1  0
 28 53  1  0
 30 54  1  0
 32 55  1  0
 33 56  1  0
 34 57  1  1
 35 58  1  0
 36 59  1  1
 37 60  1  0
 38 61  1  1
 39 62  1  0
M  CHG  1  23   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Delphinidin 3-O-(6-O-malonyl-beta-D-glucoside)	ChEBI
Delphinidin 3-O-(6-O-malonyl-b-D-glucoside)	Generator
Delphinidin 3-O-(6-O-malonyl-β-D-glucoside)	Generator
Delphinidin 3-(6''-malonylglucoside)	HMDB
Delphinidin 3-O-(6''-malonyl-glucoside)	HMDB
Delphinidin 3-O-(6''-malonylglucoside)	HMDB
Delphinidin 3-O-(6''-O-malonyl)-b-D-glucoside	Generator
Delphinidin 3-O-(6''-O-malonyl)-β-D-glucoside	Generator

Chemical Formula

C₂₄H₂₃O₁₅

Average Molecular Weight

551.4304

Monoisotopic Molecular Weight

551.103695066

IUPAC Name

3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium

Traditional Name

3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,33-35H,6-7H2,(H5-,25,26,27,28,29,30,32)/p+1/t16-,20-,21+,22-,24-/m1/s1

InChI Key

FNFHDAUGLIPVPU-XQKZCQIMSA-O

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029247)
Cytoplasm (HMDB: HMDB0029247)

Cytoplasm (HMDB: HMDB0029247)
Extracellular (HMDB: HMDB0029247)

Source

Endogenous

Endogenous (HMDB: HMDB0029247)

Plant

Plant (HMDB: HMDB0029247)

Exogenous

Food

Food (HMDB: HMDB0029247)

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	0.56 g/L	ALOGPS
logP	1.02	ALOGPS
logP	0.39	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	257.04 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	133.73 m³·mol⁻¹	ChemAxon
Polarizability	50.86 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]+	224.12	31661259
DarkChem	[M-H]-	216.156	31661259
DeepCCS	[M+H]+	210.331	30932474
DeepCCS	[M-H]-	208.153	30932474
DeepCCS	[M-2H]-	241.558	30932474
DeepCCS	[M+Na]+	216.071	30932474
AllCCS	[M+H]+	219.6	32859911
AllCCS	[M+H-H2O]+	218.0	32859911
AllCCS	[M+NH4]+	221.1	32859911
AllCCS	[M+Na]+	221.5	32859911
AllCCS	[M-H]-	217.4	32859911
AllCCS	[M+Na-2H]-	218.7	32859911
AllCCS	[M+HCOO]-	220.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Delphinidin 3-(6''-malonyl-glucoside)	O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H]1O	8163.2	Standard polar	33892256
Delphinidin 3-(6''-malonyl-glucoside)	O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H]1O	4630.0	Standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside)	O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H]1O	5102.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Delphinidin 3-(6''-malonyl-glucoside),1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COC(=O)CC(=O)O)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H]1O	4967.8	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),1TMS,isomer #2	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4896.1	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	4993.9	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),1TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC(O)=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C12	4952.3	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-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)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	4936.9	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),1TMS,isomer #6	C[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4866.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),1TMS,isomer #7	C[Si](C)(C)O[C@H]1[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H]1O	4977.7	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),1TMS,isomer #8	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(O)=C(O)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O	4954.2	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4781.1	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TMS,isomer #10	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4705.8	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TMS,isomer #11	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4625.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TMS,isomer #12	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4781.0	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TMS,isomer #13	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4770.8	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TMS,isomer #14	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	4828.1	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	4835.5	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	4853.9	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TMS,isomer #17	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4802.2	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4720.9	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TMS,isomer #19	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)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	4786.3	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC(O)=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C12	4833.3	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TMS,isomer #20	C[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4713.8	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TMS,isomer #21	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC(O)=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	4823.5	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TMS,isomer #22	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC(O)=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	4842.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-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)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	4796.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-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)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	4820.8	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-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)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	4797.8	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TMS,isomer #26	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	4738.4	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TMS,isomer #27	C[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4736.8	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TMS,isomer #28	C[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4766.4	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TMS,isomer #29	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(O)=C(O)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O	4875.0	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	4842.4	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TMS,isomer #4	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	4810.1	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4753.9	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TMS,isomer #6	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(O)=C(O)C(O)=C2)O[C@@H]1COC(=O)CC(=O)O	4900.2	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](COC(=O)CC(=O)O)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H]1O[Si](C)(C)C	4873.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TMS,isomer #8	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4737.7	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TMS,isomer #9	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4749.5	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4648.4	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC(O)=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	4730.7	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC(O)=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	4764.0	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	4746.5	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	4772.7	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4662.0	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4584.1	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #16	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	4715.8	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #17	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	4747.4	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #18	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	4676.2	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #19	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	4630.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #2	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4667.2	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #20	C[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4652.7	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #21	C[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4685.5	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #22	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(O)=C(O)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O[Si](C)(C)C	4801.9	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #23	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4590.3	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #24	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4511.7	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #25	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4444.5	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #26	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4651.9	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #27	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4629.3	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #28	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4532.9	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #29	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4466.5	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4612.0	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #30	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4671.5	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #31	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4650.2	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #32	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4539.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #33	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4502.1	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #34	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4615.9	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #35	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4591.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #36	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4527.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #37	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4499.0	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #38	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4709.5	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #39	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	4677.8	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #4	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4526.0	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #40	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	4702.5	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #41	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4584.2	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #42	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4531.2	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #43	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	4738.5	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #44	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4634.3	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #45	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4555.0	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #46	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4665.8	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #47	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4585.2	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #48	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4603.7	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #49	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4565.5	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #5	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4748.1	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #50	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)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	4625.5	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #51	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)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	4659.7	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,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)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	4598.8	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,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)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	4555.1	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #54	C[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4545.7	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #55	C[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4583.1	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #56	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC(O)=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C12	4725.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #57	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	4709.4	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #58	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	4650.9	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #59	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	4608.8	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #6	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4717.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #60	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4683.4	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #61	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4635.0	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #62	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4647.9	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #63	C[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4648.4	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #7	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	4701.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #8	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)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	4654.4	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TMS,isomer #9	C[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4578.9	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4535.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #10	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4485.5	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #11	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=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	4462.3	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #12	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=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	4580.3	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #13	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=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	4555.3	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #14	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=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	4502.0	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #15	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=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	4470.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #16	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=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	4708.8	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #17	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	4641.3	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #18	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	4668.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #19	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4523.4	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #2	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4455.8	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #20	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4479.7	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #21	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)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	4580.7	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #22	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)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	4612.0	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #23	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)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	4526.5	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #24	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)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	4496.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #25	C[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4504.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #26	C[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4537.8	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #27	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC(O)=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CC(=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	4715.3	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=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(O)=C(O)C(O)=C3)=[O+]C2=C1	4737.1	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #29	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4599.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #3	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4406.0	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4526.3	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #31	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4630.1	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #32	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4556.8	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #33	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4548.1	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #34	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4520.7	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #35	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	4698.9	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #36	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	4610.1	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #37	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	4583.8	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #38	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4638.9	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #39	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4616.3	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #4	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4622.2	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #40	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4609.7	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #41	C[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=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	4629.7	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #42	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4425.8	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #43	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4439.3	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #44	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4534.9	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #45	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4503.3	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #46	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4415.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #47	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4401.4	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #48	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4453.2	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #49	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4423.1	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #5	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4598.8	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #50	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4402.0	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #51	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4376.5	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #52	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4593.3	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #53	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4444.2	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #54	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4435.1	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #55	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4481.8	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #56	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4449.2	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #57	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4433.0	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #58	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4406.7	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #59	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4623.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #6	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4483.3	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #60	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4481.2	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #61	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4484.4	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #62	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4444.9	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #63	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=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	4462.3	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #64	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=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	4428.3	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #65	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=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	4553.3	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #66	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=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	4465.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #67	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	4637.2	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #68	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4483.9	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #69	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4448.3	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #7	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4435.5	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #70	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4520.5	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #71	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4473.8	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #72	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4498.8	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #73	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4485.4	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #74	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4598.0	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #75	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4521.2	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #76	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4503.5	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #77	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4483.5	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #78	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4547.2	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #79	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4521.8	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #8	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4648.0	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #80	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4544.9	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #81	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)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	4578.2	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #82	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)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	4484.7	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #83	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)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	4462.1	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #84	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)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4525.7	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #85	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)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4497.9	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #86	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)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4519.3	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #87	C[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4500.2	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #88	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4610.1	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #89	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4582.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #9	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4628.7	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #90	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4570.7	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),4TMS,isomer #91	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4617.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COC(=O)CC(=O)O)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H]1O	5189.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	5186.4	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	5199.0	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC(O)=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C12	5167.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-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)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	5169.3	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5144.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H]1O	5201.4	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),1TBDMS,isomer #8	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(O)=C(O)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O	5184.7	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5268.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	5198.1	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	5139.4	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	5276.8	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	5255.4	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #14	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)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	5230.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	5259.3	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	5290.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	5216.3	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	5169.8	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #19	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)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	5194.4	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC(O)=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C=C12	5241.7	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5155.1	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC(O)=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C12	5229.1	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC(O)=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C12	5260.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-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)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(O)=C1O	5215.8	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-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)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	5250.5	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-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)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5233.4	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5194.7	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	5170.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5206.3	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #29	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(O)=C(O)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O	5307.0	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	5271.2	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	5229.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1O	5189.3	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #6	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(O)=C(O)C(O)=C2)O[C@@H]1COC(=O)CC(=O)O	5322.2	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COC(=O)CC(=O)O)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5307.0	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	5211.8	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	5238.4	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5276.3	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC(O)=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CC(=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	5319.2	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC(O)=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CC(=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	5333.7	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=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(O)=C(O)C(O)=C3)=[O+]C2=C1	5356.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=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(O)=C(O)C(O)=C3)=[O+]C2=C1	5374.0	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	5265.0	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	5239.8	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=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(O)=C1O	5288.0	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=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(O)=C1O	5306.5	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5257.4	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5233.0	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5320.4	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=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	5225.7	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=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	5247.3	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #22	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(O)=C(O)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	5402.7	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	5262.1	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	5202.5	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	5214.1	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	5285.1	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	5255.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	5235.9	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	5239.3	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=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	5237.5	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	5329.0	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	5300.2	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	5225.5	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=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	5202.5	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=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	5246.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=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	5215.3	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=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	5199.9	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=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	5168.1	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=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	5338.7	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #39	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)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	5290.9	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=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	5191.7	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #40	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)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	5323.4	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #41	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)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	5252.2	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #42	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)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	5282.1	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=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(O)=C(O)C(O)=C3)=[O+]C2=C1	5356.0	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	5241.8	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	5218.2	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	5276.4	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	5245.9	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	5272.2	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	5243.7	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=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	5351.8	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #50	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)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(O)=C1O	5204.5	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #51	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)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	5238.5	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #52	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)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5245.0	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #53	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)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5217.2	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #54	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	5191.4	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #55	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5219.7	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #56	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC(O)=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CC(=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	5319.0	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #57	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=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(O)=C1O	5291.8	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #58	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5232.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #59	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5208.2	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=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	5344.3	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #60	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5268.8	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #61	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5245.6	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #62	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	5275.9	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #63	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=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	5225.7	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #7	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)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	5312.1	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #8	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)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	5227.7	Semi standard non polar	33892256
Delphinidin 3-(6''-malonyl-glucoside),3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1O	5213.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonyl-glucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-001r-9332430000-76257bff6794403f7fbb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonyl-glucoside) GC-MS (2 TMS) - 70eV, Positive	splash10-0059-6296058000-ae1bce4074e508b8ed59	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonyl-glucoside) GC-MS ("Delphinidin 3-(6''-malonyl-glucoside),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonyl-glucoside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonyl-glucoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonyl-glucoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonyl-glucoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonyl-glucoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonyl-glucoside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonyl-glucoside) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonyl-glucoside) GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonyl-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 - Delphinidin 3-(6''-malonyl-glucoside) 10V, Positive-QTOF	splash10-0udi-0000090000-54fb784fc9200033b7e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-(6''-malonyl-glucoside) 20V, Positive-QTOF	splash10-0udi-0000090000-4b43a263219b9f9571c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-(6''-malonyl-glucoside) 40V, Positive-QTOF	splash10-0gvn-8913040000-e13e15c88e3f21730c5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-(6''-malonyl-glucoside) 10V, Negative-QTOF	splash10-0udi-1000090000-046145af1665f57da4f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-(6''-malonyl-glucoside) 20V, Negative-QTOF	splash10-0zfr-9100070000-eeeeb667a73cf03608de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-(6''-malonyl-glucoside) 40V, Negative-QTOF	splash10-0pb9-9510000000-3b307ca8a26635ca86f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-(6''-malonyl-glucoside) 10V, Positive-QTOF	splash10-0zfr-0009250000-7ea3ea7ebfac2c0d6252	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-(6''-malonyl-glucoside) 20V, Positive-QTOF	splash10-0zfr-0009210000-b96efc88450ce27d1a66	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-(6''-malonyl-glucoside) 40V, Positive-QTOF	splash10-0k9i-9347310000-5dbb79f083e8d5e7ee54	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

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14311158

PDB ID

Not Available

ChEBI ID

55334

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Delphinidin 3-(6''-malonyl-glucoside) (HMDB0029247)

MOL for HMDB0029247 (Delphinidin 3-(6''-malonyl-glucoside))

3D MOL for HMDB0029247 (Delphinidin 3-(6''-malonyl-glucoside))

3D SDF for HMDB0029247 (Delphinidin 3-(6''-malonyl-glucoside))

3D-SDF for HMDB0029247 (Delphinidin 3-(6''-malonyl-glucoside))

PDB for HMDB0029247 (Delphinidin 3-(6''-malonyl-glucoside))

3D PDB for HMDB0029247 (Delphinidin 3-(6''-malonyl-glucoside))

SMILES for HMDB0029247 (Delphinidin 3-(6''-malonyl-glucoside))

INCHI for HMDB0029247 (Delphinidin 3-(6''-malonyl-glucoside))

Structure for HMDB0029247 (Delphinidin 3-(6''-malonyl-glucoside))

3D Structure for HMDB0029247 (Delphinidin 3-(6''-malonyl-glucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra