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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:05:26 UTC

Update Date

2022-03-07 02:57:00 UTC

HMDB ID

HMDB0041409

Secondary Accession Numbers

HMDB41409

Metabolite Identification

Common Name

Cyanidin 3-(3''-malonyl-glucoside)

Description

Cyanidin 3-(3''-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. Cyanidin 3-(3''-malonyl-glucoside) has been detected, but not quantified in, several different foods, such as onion-family vegetables, garden onion (var.), garden onions (Allium cepa), green onion, and welsh onions (Allium fistulosum). This could make cyanidin 3-(3''-malonyl-glucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyanidin 3-(3''-malonyl-glucoside).

Structure

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

  Mrv0541 05061312392D          

 38 41  0  0  0  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 12  2  1  0  0  0  0
 13  4  2  0  0  0  0
 13 11  1  0  0  0  0
 14  3  1  0  0  0  0
 14 12  2  0  0  0  0
 15  5  1  0  0  0  0
 15 11  1  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 18  7  1  0  0  0  0
 19  7  1  0  0  0  0
 20 17  1  0  0  0  0
 22  9  1  0  0  0  0
 22 16  2  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 21  1  0  0  0  0
 25  8  1  0  0  0  0
 26 10  1  0  0  0  0
 27 12  1  0  0  0  0
 28 13  1  0  0  0  0
 29 14  1  0  0  0  0
 30 18  2  0  0  0  0
 31 18  1  0  0  0  0
 32 19  2  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
 35 15  2  0  0  0  0
 35 22  1  0  0  0  0
 36 16  1  0  0  0  0
 36 24  1  0  0  0  0
 37 17  1  0  0  0  0
 37 24  1  0  0  0  0
 38 19  1  0  0  0  0
 38 23  1  0  0  0  0
M  CHG  1  35   1
M  END

HMDB0041409
     RDKit          3D
Cyanidin 3-(3''-malonyl-glucoside)
 61 64  0  0  0  0  0  0  0  0999 V2000
    7.8672   -2.7766    2.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9036   -2.0520    2.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5061   -1.0560    3.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1553   -2.2207    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503   -1.2401    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694   -0.4106    1.8076 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1944   -1.1753   -0.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651   -0.2169   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3791    0.7616   -1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -0.0129   -2.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    1.4696   -1.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    2.9405   -2.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117    3.6823   -2.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    1.4072   -0.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438    0.0829   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425    0.0428   -0.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026   -0.2803   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9992   -0.6793   -1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761   -1.0287   -2.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5994   -1.4249   -3.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459   -1.4995   -4.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888   -1.7564   -3.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8839   -1.7022   -2.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1677   -2.0435   -3.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5475   -1.3044   -1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700   -0.9602   -1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677   -0.5848    0.0432 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.7487   -0.2456    0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060    0.1522    1.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577    0.5408    2.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620    0.8895    3.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962    0.8570    4.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743    1.2115    5.9316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722    0.4629    3.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503    0.4060    4.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566    0.1232    2.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933   -0.8308   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3528   -1.2033    1.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9633   -0.1561    3.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073   -2.2493    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6768   -3.2404    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2323    0.3788    0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786    1.4938   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712   -0.3945   -2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955    1.1257   -2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677    3.0127   -2.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033    3.3020   -1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    3.4242   -3.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455   -0.1953   -1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463   -0.7337   -2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784   -1.2944   -4.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1114   -2.0614   -4.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5668   -2.9506   -3.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3212   -1.2542   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435    0.5851    1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298    1.1996    4.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335    1.1718    6.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8073    0.1159    4.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160   -0.1865    2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192   -1.7560   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405   -0.5911    1.6536 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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
 15 37  1  0
 37 38  1  0
 37  8  1  0
 28 17  1  0
 36 29  1  0
 26 19  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 15 49  1  0
 18 50  1  0
 21 51  1  0
 22 52  1  0
 24 53  1  0
 25 54  1  0
 30 55  1  0
 31 56  1  0
 33 57  1  0
 35 58  1  0
 36 59  1  0
 37 60  1  0
 38 61  1  0
M  CHG  1  27   1
M  END

  Mrv0541 05061312392D          

 38 41  0  0  0  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 12  2  1  0  0  0  0
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 15  5  1  0  0  0  0
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 22  9  1  0  0  0  0
 22 16  2  0  0  0  0
 23 20  1  0  0  0  0
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 25  8  1  0  0  0  0
 26 10  1  0  0  0  0
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 28 13  1  0  0  0  0
 29 14  1  0  0  0  0
 30 18  2  0  0  0  0
 31 18  1  0  0  0  0
 32 19  2  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
 35 15  2  0  0  0  0
 35 22  1  0  0  0  0
 36 16  1  0  0  0  0
 36 24  1  0  0  0  0
 37 17  1  0  0  0  0
 37 24  1  0  0  0  0
 38 19  1  0  0  0  0
 38 23  1  0  0  0  0
M  CHG  1  35   1
M  END
> <DATABASE_ID>
HMDB0041409

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C(OC(=O)CC(O)=O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H22O14/c25-8-17-20(33)23(38-19(32)7-18(30)31)21(34)24(37-17)36-16-6-11-13(28)4-10(26)5-15(11)35-22(16)9-1-2-12(27)14(29)3-9/h1-6,17,20-21,23-25,33-34H,7-8H2,(H4-,26,27,28,29,30,31)/p+1

> <INCHI_KEY>
AWPCCUSBXWEBBS-UHFFFAOYSA-O

> <FORMULA>
C24H23O14

> <MOLECULAR_WEIGHT>
535.431

> <EXACT_MASS>
535.108780444

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
49.58336398065547

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({4-[(2-carboxyacetyl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.6754999999999987

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.388697761646535

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.355111887378936

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811117507046605

> <JCHEM_POLAR_SURFACE_AREA>
236.80999999999992

> <JCHEM_REFRACTIVITY>
131.75309999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({4-[(2-carboxyacetyl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041409
     RDKit          3D
Cyanidin 3-(3''-malonyl-glucoside)
 61 64  0  0  0  0  0  0  0  0999 V2000
    7.8672   -2.7766    2.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9036   -2.0520    2.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5061   -1.0560    3.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1553   -2.2207    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503   -1.2401    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694   -0.4106    1.8076 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1944   -1.1753   -0.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651   -0.2169   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3791    0.7616   -1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -0.0129   -2.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    1.4696   -1.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    2.9405   -2.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117    3.6823   -2.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    1.4072   -0.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438    0.0829   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425    0.0428   -0.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026   -0.2803   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9992   -0.6793   -1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761   -1.0287   -2.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5994   -1.4249   -3.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459   -1.4995   -4.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888   -1.7564   -3.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8839   -1.7022   -2.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1677   -2.0435   -3.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5475   -1.3044   -1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700   -0.9602   -1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677   -0.5848    0.0432 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.7487   -0.2456    0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060    0.1522    1.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577    0.5408    2.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620    0.8895    3.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962    0.8570    4.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743    1.2115    5.9316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722    0.4629    3.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503    0.4060    4.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566    0.1232    2.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933   -0.8308   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3528   -1.2033    1.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9633   -0.1561    3.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073   -2.2493    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6768   -3.2404    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2323    0.3788    0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786    1.4938   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712   -0.3945   -2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955    1.1257   -2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677    3.0127   -2.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033    3.3020   -1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    3.4242   -3.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455   -0.1953   -1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463   -0.7337   -2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784   -1.2944   -4.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1114   -2.0614   -4.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5668   -2.9506   -3.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3212   -1.2542   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435    0.5851    1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298    1.1996    4.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335    1.1718    6.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8073    0.1159    4.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160   -0.1865    2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192   -1.7560   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405   -0.5911    1.6536 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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
 15 37  1  0
 37 38  1  0
 37  8  1  0
 28 17  1  0
 36 29  1  0
 26 19  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 15 49  1  0
 18 50  1  0
 21 51  1  0
 22 52  1  0
 24 53  1  0
 25 54  1  0
 30 55  1  0
 31 56  1  0
 33 57  1  0
 35 58  1  0
 36 59  1  0
 37 60  1  0
 38 61  1  0
M  CHG  1  27   1
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   36  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1   12                                                       
CONECT    3    9   14                                                       
CONECT    4   10   13                                                       
CONECT    5   10   15                                                       
CONECT    6   11   16                                                       
CONECT    7   18   19                                                       
CONECT    8   17   25                                                       
CONECT    9    1    3   22                                                  
CONECT   10    4    5   26                                                  
CONECT   11    6   13   15                                                  
CONECT   12    2   14   27                                                  
CONECT   13    4   11   28                                                  
CONECT   14    3   12   29                                                  
CONECT   15    5   11   35                                                  
CONECT   16    6   22   36                                                  
CONECT   17    8   20   37                                                  
CONECT   18    7   30   31                                                  
CONECT   19    7   32   38                                                  
CONECT   20   17   23   33                                                  
CONECT   21   23   24   34                                                  
CONECT   22    9   16   35                                                  
CONECT   23   20   21   38                                                  
CONECT   24   21   36   37                                                  
CONECT   25    8                                                            
CONECT   26   10                                                            
CONECT   27   12                                                            
CONECT   28   13                                                            
CONECT   29   14                                                            
CONECT   30   18                                                            
CONECT   31   18                                                            
CONECT   32   19                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   15   22                                                       
CONECT   36   16   24                                                       
CONECT   37   17   24                                                       
CONECT   38   19   23                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0041409
HETATM    1  O1  UNL     1       7.867  -2.777   2.558  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.904  -2.052   2.265  1.00  0.00           C  
HETATM    3  O2  UNL     1       6.506  -1.056   3.128  1.00  0.00           O  
HETATM    4  C2  UNL     1       6.155  -2.221   1.006  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.050  -1.240   0.884  1.00  0.00           C  
HETATM    6  O3  UNL     1       4.869  -0.411   1.808  1.00  0.00           O  
HETATM    7  O4  UNL     1       4.194  -1.175  -0.191  1.00  0.00           O  
HETATM    8  C4  UNL     1       3.165  -0.217  -0.241  1.00  0.00           C  
HETATM    9  C5  UNL     1       3.379   0.762  -1.372  1.00  0.00           C  
HETATM   10  O5  UNL     1       3.901  -0.013  -2.437  1.00  0.00           O  
HETATM   11  C6  UNL     1       2.171   1.470  -1.846  1.00  0.00           C  
HETATM   12  C7  UNL     1       2.500   2.940  -2.034  1.00  0.00           C  
HETATM   13  O6  UNL     1       1.412   3.682  -2.442  1.00  0.00           O  
HETATM   14  O7  UNL     1       1.183   1.407  -0.879  1.00  0.00           O  
HETATM   15  C8  UNL     1       0.744   0.083  -0.834  1.00  0.00           C  
HETATM   16  O8  UNL     1      -0.442   0.043  -0.119  1.00  0.00           O  
HETATM   17  C9  UNL     1      -1.703  -0.280  -0.439  1.00  0.00           C  
HETATM   18  C10 UNL     1      -1.999  -0.679  -1.742  1.00  0.00           C  
HETATM   19  C11 UNL     1      -3.276  -1.029  -2.146  1.00  0.00           C  
HETATM   20  C12 UNL     1      -3.599  -1.425  -3.418  1.00  0.00           C  
HETATM   21  O9  UNL     1      -2.646  -1.499  -4.392  1.00  0.00           O  
HETATM   22  C13 UNL     1      -4.889  -1.756  -3.744  1.00  0.00           C  
HETATM   23  C14 UNL     1      -5.884  -1.702  -2.817  1.00  0.00           C  
HETATM   24  O10 UNL     1      -7.168  -2.043  -3.184  1.00  0.00           O  
HETATM   25  C15 UNL     1      -5.547  -1.304  -1.548  1.00  0.00           C  
HETATM   26  C16 UNL     1      -4.270  -0.960  -1.166  1.00  0.00           C  
HETATM   27  O11 UNL     1      -3.968  -0.585   0.043  1.00  0.00           O1+
HETATM   28  C17 UNL     1      -2.749  -0.246   0.451  1.00  0.00           C  
HETATM   29  C18 UNL     1      -2.606   0.152   1.860  1.00  0.00           C  
HETATM   30  C19 UNL     1      -1.458   0.541   2.450  1.00  0.00           C  
HETATM   31  C20 UNL     1      -1.462   0.890   3.803  1.00  0.00           C  
HETATM   32  C21 UNL     1      -2.596   0.857   4.579  1.00  0.00           C  
HETATM   33  O12 UNL     1      -2.574   1.211   5.932  1.00  0.00           O  
HETATM   34  C22 UNL     1      -3.772   0.463   3.989  1.00  0.00           C  
HETATM   35  O13 UNL     1      -4.950   0.406   4.706  1.00  0.00           O  
HETATM   36  C23 UNL     1      -3.757   0.123   2.663  1.00  0.00           C  
HETATM   37  C24 UNL     1       1.793  -0.831  -0.248  1.00  0.00           C  
HETATM   38  O14 UNL     1       1.353  -1.203   1.021  1.00  0.00           O  
HETATM   39  H1  UNL     1       6.963  -0.156   3.062  1.00  0.00           H  
HETATM   40  H2  UNL     1       6.807  -2.249   0.108  1.00  0.00           H  
HETATM   41  H3  UNL     1       5.677  -3.240   1.044  1.00  0.00           H  
HETATM   42  H4  UNL     1       3.232   0.379   0.692  1.00  0.00           H  
HETATM   43  H5  UNL     1       4.179   1.494  -1.142  1.00  0.00           H  
HETATM   44  H6  UNL     1       4.771  -0.394  -2.202  1.00  0.00           H  
HETATM   45  H7  UNL     1       1.796   1.126  -2.833  1.00  0.00           H  
HETATM   46  H8  UNL     1       3.368   3.013  -2.743  1.00  0.00           H  
HETATM   47  H9  UNL     1       2.903   3.302  -1.047  1.00  0.00           H  
HETATM   48  H10 UNL     1       1.222   3.424  -3.380  1.00  0.00           H  
HETATM   49  H11 UNL     1       0.545  -0.195  -1.885  1.00  0.00           H  
HETATM   50  H12 UNL     1      -1.246  -0.734  -2.495  1.00  0.00           H  
HETATM   51  H13 UNL     1      -1.678  -1.294  -4.310  1.00  0.00           H  
HETATM   52  H14 UNL     1      -5.111  -2.061  -4.742  1.00  0.00           H  
HETATM   53  H15 UNL     1      -7.567  -2.951  -3.139  1.00  0.00           H  
HETATM   54  H16 UNL     1      -6.321  -1.254  -0.796  1.00  0.00           H  
HETATM   55  H17 UNL     1      -0.543   0.585   1.888  1.00  0.00           H  
HETATM   56  H18 UNL     1      -0.530   1.200   4.264  1.00  0.00           H  
HETATM   57  H19 UNL     1      -3.433   1.172   6.458  1.00  0.00           H  
HETATM   58  H20 UNL     1      -5.807   0.116   4.265  1.00  0.00           H  
HETATM   59  H21 UNL     1      -4.716  -0.186   2.230  1.00  0.00           H  
HETATM   60  H22 UNL     1       1.819  -1.756  -0.860  1.00  0.00           H  
HETATM   61  H23 UNL     1       1.840  -0.591   1.654  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   39
CONECT    4    5   40   41
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   37   42
CONECT    9   10   11   43
CONECT   10   44
CONECT   11   12   14   45
CONECT   12   13   46   47
CONECT   13   48
CONECT   14   15
CONECT   15   16   37   49
CONECT   16   17
CONECT   17   18   18   28
CONECT   18   19   50
CONECT   19   20   20   26
CONECT   20   21   22
CONECT   21   51
CONECT   22   23   23   52
CONECT   23   24   25
CONECT   24   53
CONECT   25   26   26   54
CONECT   26   27
CONECT   27   28   28
CONECT   28   29
CONECT   29   30   30   36
CONECT   30   31   55
CONECT   31   32   32   56
CONECT   32   33   34
CONECT   33   57
CONECT   34   35   36   36
CONECT   35   58
CONECT   36   59
CONECT   37   38   60
CONECT   38   61
END

HMDB0041409
     RDKit          3D
Cyanidin 3-(3''-malonyl-glucoside)
 61 64  0  0  0  0  0  0  0  0999 V2000
    7.8672   -2.7766    2.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9036   -2.0520    2.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5061   -1.0560    3.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1553   -2.2207    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503   -1.2401    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694   -0.4106    1.8076 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1944   -1.1753   -0.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651   -0.2169   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3791    0.7616   -1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -0.0129   -2.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    1.4696   -1.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    2.9405   -2.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117    3.6823   -2.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    1.4072   -0.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438    0.0829   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425    0.0428   -0.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026   -0.2803   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9992   -0.6793   -1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761   -1.0287   -2.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5994   -1.4249   -3.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459   -1.4995   -4.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888   -1.7564   -3.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8839   -1.7022   -2.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1677   -2.0435   -3.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5475   -1.3044   -1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700   -0.9602   -1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677   -0.5848    0.0432 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.7487   -0.2456    0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060    0.1522    1.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577    0.5408    2.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620    0.8895    3.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962    0.8570    4.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743    1.2115    5.9316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722    0.4629    3.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503    0.4060    4.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566    0.1232    2.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933   -0.8308   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3528   -1.2033    1.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9633   -0.1561    3.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073   -2.2493    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6768   -3.2404    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2323    0.3788    0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786    1.4938   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712   -0.3945   -2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955    1.1257   -2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677    3.0127   -2.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033    3.3020   -1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    3.4242   -3.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455   -0.1953   -1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463   -0.7337   -2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784   -1.2944   -4.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1114   -2.0614   -4.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5668   -2.9506   -3.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3212   -1.2542   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435    0.5851    1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298    1.1996    4.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335    1.1718    6.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8073    0.1159    4.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160   -0.1865    2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192   -1.7560   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405   -0.5911    1.6536 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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
 15 37  1  0
 37 38  1  0
 37  8  1  0
 28 17  1  0
 36 29  1  0
 26 19  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 15 49  1  0
 18 50  1  0
 21 51  1  0
 22 52  1  0
 24 53  1  0
 25 54  1  0
 30 55  1  0
 31 56  1  0
 33 57  1  0
 35 58  1  0
 36 59  1  0
 37 60  1  0
 38 61  1  0
M  CHG  1  27   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,3',4',5,7-Pentahydroxyflavylium(1+)	HMDB
3-O-(3-O-Malonyl-b-D-glucopyranoside)	HMDB
Cyanidin 3-(3''-malonylglucoside)	HMDB
Cyanidin 3-O-(3''-malonyl-glucoside)	HMDB
Cyanidin 3-O-(3-O-malonyl-b-D-glucopyranoside)	HMDB

Chemical Formula

C₂₄H₂₃O₁₄

Average Molecular Weight

535.431

Monoisotopic Molecular Weight

535.108780444

IUPAC Name

3-({4-[(2-carboxyacetyl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

Traditional Name

3-({4-[(2-carboxyacetyl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

CAS Registry Number

171828-61-8

SMILES

OCC1OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C(OC(=O)CC(O)=O)C1O

InChI Identifier

InChI=1S/C24H22O14/c25-8-17-20(33)23(38-19(32)7-18(30)31)21(34)24(37-17)36-16-6-11-13(28)4-10(26)5-15(11)35-22(16)9-1-2-12(27)14(29)3-9/h1-6,17,20-21,23-25,33-34H,7-8H2,(H4-,26,27,28,29,30,31)/p+1

InChI Key

AWPCCUSBXWEBBS-UHFFFAOYSA-O

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Catechol
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
1,3-dicarbonyl compound
Monosaccharide
Oxane
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041409)
Cytoplasm (HMDB: HMDB0041409)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041409)

Source

Exogenous

Exogenous (HMDB: HMDB0041409)

Food

Food (HMDB: HMDB0041409)

Herb and spice

Herb

Welsh onion (FooDB: FOOD00241)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Endogenous

Plant

Plant (HMDB: HMDB0041409)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041409)

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	0.47 g/L	ALOGPS
logP	0.85	ALOGPS
logP	0.68	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	236.81 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	131.75 m³·mol⁻¹	ChemAxon
Polarizability	49.58 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
DeepCCS	[M+H]+	220.651	30932474
DeepCCS	[M-H]-	218.255	30932474
DeepCCS	[M-2H]-	251.345	30932474
DeepCCS	[M+Na]+	226.541	30932474
AllCCS	[M+H]+	217.4	32859911
AllCCS	[M+H-H2O]+	215.6	32859911
AllCCS	[M+NH4]+	218.9	32859911
AllCCS	[M+Na]+	219.4	32859911
AllCCS	[M-H]-	215.6	32859911
AllCCS	[M+Na-2H]-	216.7	32859911
AllCCS	[M+HCOO]-	218.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 3-(3''-malonyl-glucoside)	OCC1OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C(OC(=O)CC(O)=O)C1O	6987.9	Standard polar	33892256
Cyanidin 3-(3''-malonyl-glucoside)	OCC1OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C(OC(=O)CC(O)=O)C1O	4649.4	Standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside)	OCC1OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C(OC(=O)CC(O)=O)C1O	4996.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 3-(3''-malonyl-glucoside),1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(OC(=O)CC(=O)O)C1O	4870.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(OC(=O)CC(=O)O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4920.6	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(OC(=O)CC(=O)O)C3O)C=C12	4872.5	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),1TMS,isomer #4	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC(=O)CC(=O)O)C2O)=CC=C1O	4876.3	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),1TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC(=O)CC(=O)O)C2O)C=C1O	4867.1	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),1TMS,isomer #6	C[Si](C)(C)OC1C(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)OC(CO)C(O)C1OC(=O)CC(=O)O	4918.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),1TMS,isomer #7	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C1O	4808.0	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),1TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C1OC(=O)CC(=O)O	4894.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(OC(=O)CC(=O)O)C1O	4728.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TMS,isomer #10	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C1O	4642.1	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(OC(=O)CC(=O)O)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4803.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(OC(=O)CC(=O)O)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4684.0	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(OC(=O)CC(=O)O)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4690.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC(=O)CC(=O)O)C2O)C=C1O	4667.0	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TMS,isomer #15	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC(=O)CC(=O)O)C2O)=CC=C1O	4670.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C3O)C=C12	4754.1	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TMS,isomer #17	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C1O	4622.7	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(OC(=O)CC(=O)O)C3O[Si](C)(C)C)C=C12	4774.1	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TMS,isomer #19	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C2O)=CC=C1O	4748.1	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(OC(=O)CC(=O)O)C1O	4763.4	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TMS,isomer #20	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1O	4588.4	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TMS,isomer #21	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC(=O)CC(=O)O)C2O[Si](C)(C)C)=CC=C1O	4769.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC(=O)CC(=O)O)C2O)C=C1O[Si](C)(C)C	4721.3	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C2O)C=C1O	4744.0	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TMS,isomer #24	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1O	4594.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC(=O)CC(=O)O)C2O[Si](C)(C)C)C=C1O	4765.1	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TMS,isomer #26	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C1OC(=O)CC(=O)O	4831.0	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TMS,isomer #27	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C1O[Si](C)(C)C	4708.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TMS,isomer #28	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)OC(CO)C1O[Si](C)(C)C	4683.1	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(OC(=O)CC(=O)O)C1O	4722.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)CC(=O)O)C1O	4722.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C1O	4822.6	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O	4679.6	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(OC(=O)CC(=O)O)C1O[Si](C)(C)C	4825.0	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TMS,isomer #8	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(OC(=O)CC(=O)O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4700.6	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4785.1	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(OC(=O)CC(=O)O)C1O	4523.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O	4496.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(OC(=O)CC(=O)O)C1O[Si](C)(C)C	4644.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)CC(=O)O)C1O	4562.0	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C1O	4623.5	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O	4428.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(OC(=O)CC(=O)O)C1O[Si](C)(C)C	4610.5	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C1O	4621.3	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O	4424.0	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)CC(=O)O)C1O[Si](C)(C)C	4608.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O	4601.4	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(OC(=O)CC(=O)O)C1O	4474.5	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C1O[Si](C)(C)C	4795.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O[Si](C)(C)C	4584.4	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #22	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4531.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #23	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C1O	4421.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #24	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(OC(=O)CC(=O)O)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4562.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #25	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(OC(=O)CC(=O)O)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4441.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #26	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(OC(=O)CC(=O)O)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4448.7	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #27	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)OC(CO)C1O[Si](C)(C)C	4496.1	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4664.1	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #29	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4516.1	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)CC(=O)O)C1O	4469.6	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4512.6	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #31	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1O	4401.3	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #32	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1O	4404.0	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #33	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C1O[Si](C)(C)C	4529.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #34	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(OC(=O)CC(=O)O)C3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4545.6	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #35	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(OC(=O)CC(=O)O)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4540.0	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #36	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(OC(=O)CC(=O)O)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4506.6	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #37	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C2O)C=C1O	4492.1	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #38	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1O	4368.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #39	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC(=O)CC(=O)O)C2O[Si](C)(C)C)C=C1O	4522.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C1O	4637.3	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #40	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC(=O)CC(=O)O)C2O)C=C1O[Si](C)(C)C	4473.0	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #41	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C2O)=CC=C1O	4485.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #42	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1O	4373.0	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #43	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC(=O)CC(=O)O)C2O[Si](C)(C)C)=CC=C1O	4512.4	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #44	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)OC(CO)C1O[Si](C)(C)C	4463.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #45	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C3O[Si](C)(C)C)C=C12	4643.0	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #46	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C1O[Si](C)(C)C	4496.7	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #47	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)OC(CO)C1O[Si](C)(C)C	4430.4	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #48	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C2O[Si](C)(C)C)=CC=C1O	4620.6	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #49	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C2O)C=C1O[Si](C)(C)C	4572.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O	4464.6	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #50	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O	4437.7	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #51	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	4462.7	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #52	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC(=O)CC(=O)O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4603.6	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #53	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)OC(CO)C1O[Si](C)(C)C	4436.0	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #54	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C2O[Si](C)(C)C)C=C1O	4625.7	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #55	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1O[Si](C)(C)C	4468.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #56	C[Si](C)(C)OC(=O)CC(=O)OC1C(O[Si](C)(C)C)C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C1O[Si](C)(C)C	4585.3	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(OC(=O)CC(=O)O)C1O[Si](C)(C)C	4621.6	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(OC(=O)CC(=O)O)C1O	4496.4	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)CC(=O)O)C1O	4493.5	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C1O	4658.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(OC(=O)CC(=O)O)C1O	4357.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C1O	4416.1	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O	4290.4	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)CC(=O)O)C1O[Si](C)(C)C	4410.6	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O	4431.6	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C1O[Si](C)(C)C	4613.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O[Si](C)(C)C	4421.5	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)CC(=O)O)C1O	4416.6	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C1O	4449.6	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O	4327.1	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(OC(=O)CC(=O)O)C1O[Si](C)(C)C	4441.0	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)CC(=O)O)C1O	4357.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C1O	4442.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O	4321.7	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #22	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)CC(=O)O)C1O[Si](C)(C)C	4436.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #23	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O	4461.7	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C1O[Si](C)(C)C	4636.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #25	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O[Si](C)(C)C	4451.0	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #26	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C1O	4541.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #27	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O	4364.1	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #28	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)CC(=O)O)C1O[Si](C)(C)C	4534.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #29	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O	4397.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C1O	4480.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #30	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C1O[Si](C)(C)C	4602.7	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #31	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O[Si](C)(C)C	4386.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #32	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O	4391.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #33	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C1O[Si](C)(C)C	4598.3	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #34	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O[Si](C)(C)C	4381.5	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #35	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O[Si](C)(C)C	4601.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #36	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)OC(CO)C1O[Si](C)(C)C	4337.6	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #37	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4478.0	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #38	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4374.3	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #39	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4375.7	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O	4332.5	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #40	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1O	4315.4	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #41	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1O	4319.4	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #42	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C1O[Si](C)(C)C	4358.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #43	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(OC(=O)CC(=O)O)C3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4396.5	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #44	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(OC(=O)CC(=O)O)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4396.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #45	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(OC(=O)CC(=O)O)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4394.0	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #46	C[Si](C)(C)OC(=O)CC(=O)OC1C(O[Si](C)(C)C)C(CO)OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C1O[Si](C)(C)C	4447.6	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #47	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)OC(CO)C1O[Si](C)(C)C	4327.0	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #48	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)OC(CO)C1O[Si](C)(C)C	4324.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #49	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4452.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(OC(=O)CC(=O)O)C1O[Si](C)(C)C	4470.3	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #50	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4444.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #51	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4435.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #52	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O	4352.4	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #53	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1O[Si](C)(C)C	4344.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #54	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	4344.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #55	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(OC(=O)CC(=O)O)C3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4458.4	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #56	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)OC(CO)C1O[Si](C)(C)C	4297.3	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #57	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C2O[Si](C)(C)C)C=C1O	4425.0	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #58	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C2O)C=C1O[Si](C)(C)C	4408.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #59	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O	4314.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)CC(=O)O)C1O	4385.5	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #60	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1O[Si](C)(C)C	4312.4	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #61	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC(=O)CC(=O)O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4428.0	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #62	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)OC(CO)C1O[Si](C)(C)C	4296.1	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #63	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C2O[Si](C)(C)C)=CC=C1O	4416.0	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #64	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	4311.0	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #65	C[Si](C)(C)OC(=O)CC(=O)OC1C(O[Si](C)(C)C)C(CO)OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C1O[Si](C)(C)C	4412.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #66	C[Si](C)(C)OC(=O)CC(=O)OC1C(O[Si](C)(C)C)C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	4374.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #67	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC(CO)C1O[Si](C)(C)C	4368.1	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #68	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4536.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #69	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	4390.3	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C1O	4422.3	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #70	C[Si](C)(C)OC(=O)CC(=O)OC1C(O[Si](C)(C)C)C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1O[Si](C)(C)C	4382.3	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O	4293.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(OC(=O)CC(=O)O)C1O[Si](C)(C)C	4412.5	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)CC(=O)O)C1O	4345.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O[Si](C)(C)C	4318.5	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C1O	4395.3	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O	4291.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)CC(=O)O)C1O[Si](C)(C)C	4397.7	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O	4299.3	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C1O[Si](C)(C)C	4413.0	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O[Si](C)(C)C	4300.6	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O	4300.1	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C1O[Si](C)(C)C	4409.3	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O[Si](C)(C)C	4302.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C1O	4354.4	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O[Si](C)(C)C	4426.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C1O	4427.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #22	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O	4324.3	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #23	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)CC(=O)O)C1O[Si](C)(C)C	4427.1	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O	4333.5	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #25	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C1O[Si](C)(C)C	4443.0	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #26	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O[Si](C)(C)C	4333.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #27	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O	4327.7	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #28	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C1O[Si](C)(C)C	4438.7	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #29	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O[Si](C)(C)C	4328.7	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O	4288.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #30	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O[Si](C)(C)C	4464.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #31	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O	4378.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #32	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C1O[Si](C)(C)C	4542.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #33	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O[Si](C)(C)C	4377.7	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #34	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O[Si](C)(C)C	4394.0	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #35	C[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O[Si](C)(C)C	4388.7	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #36	C[Si](C)(C)OC(=O)CC(=O)OC1C(O[Si](C)(C)C)C(CO)OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C1O[Si](C)(C)C	4317.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #37	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)OC(CO)C1O[Si](C)(C)C	4275.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #38	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)OC(CO)C1O[Si](C)(C)C	4280.7	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #39	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4352.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(OC(=O)CC(=O)O)C1O[Si](C)(C)C	4356.3	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #40	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4350.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #41	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4361.1	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #42	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O	4298.0	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #43	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1O[Si](C)(C)C	4276.3	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #44	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	4281.6	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #45	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(CO)C(O)C(OC(=O)CC(=O)O)C3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4368.7	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #46	C[Si](C)(C)OC(=O)CC(=O)OC1C(O[Si](C)(C)C)C(CO)OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1O[Si](C)(C)C	4317.3	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #47	C[Si](C)(C)OC(=O)CC(=O)OC1C(O[Si](C)(C)C)C(CO)OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	4314.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #48	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC(CO)C1O[Si](C)(C)C	4326.3	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #49	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4426.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C1O	4353.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #50	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	4336.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #51	C[Si](C)(C)OC(=O)CC(=O)OC1C(O[Si](C)(C)C)C(CO)OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1O[Si](C)(C)C	4284.6	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #52	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC(CO)C1O[Si](C)(C)C	4298.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #53	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4394.5	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #54	C[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	4304.3	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #55	C[Si](C)(C)OC(=O)CC(=O)OC1C(O[Si](C)(C)C)C(CO)OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	4286.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #56	C[Si](C)(C)OC(=O)CC(=O)OC1C(O[Si](C)(C)C)C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	4366.7	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O	4292.5	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(OC(=O)CC(=O)O)C1O[Si](C)(C)C	4355.7	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O[Si](C)(C)C)C1O	4325.6	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),5TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(OC(=O)CC(=O)O)C1O[Si](C)(C)C	4461.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(OC(=O)CC(=O)O)C1O	5126.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(OC(=O)CC(=O)O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5162.0	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(OC(=O)CC(=O)O)C3O)C=C12	5134.4	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC(=O)CC(=O)O)C2O)=CC=C1O	5143.6	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC(=O)CC(=O)O)C2O)C=C1O	5139.7	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)OC(CO)C(O)C1OC(=O)CC(=O)O	5178.3	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C1O	5130.4	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C1OC(=O)CC(=O)O	5146.5	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(OC(=O)CC(=O)O)C1O	5180.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C1O	5166.4	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(OC(=O)CC(=O)O)C3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5261.7	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(OC(=O)CC(=O)O)C3O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	5171.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(OC(=O)CC(=O)O)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	5163.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC(=O)CC(=O)O)C2O)C=C1O	5144.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC(=O)CC(=O)O)C2O)=CC=C1O	5140.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)CC(=O)O)C3O)C=C12	5190.0	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C1O	5128.4	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(OC(=O)CC(=O)O)C3O[Si](C)(C)C(C)(C)C)C=C12	5220.7	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)CC(=O)O)C2O)=CC=C1O	5185.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(OC(=O)CC(=O)O)C1O	5215.7	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	5117.5	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC(=O)CC(=O)O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	5220.7	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC(=O)CC(=O)O)C2O)C=C1O[Si](C)(C)C(C)(C)C	5196.4	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)CC(=O)O)C2O)C=C1O	5192.7	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1O	5124.4	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC(=O)CC(=O)O)C2O[Si](C)(C)C(C)(C)C)C=C1O	5226.5	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)CC(=O)O	5279.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	5202.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)OC(CO)C1O[Si](C)(C)C(C)(C)C	5172.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(OC(=O)CC(=O)O)C1O	5191.3	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(OC(=O)CC(=O)O)C1O	5182.0	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)CC(=O)O)C1O	5260.4	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(OC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C1O	5176.7	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(OC(=O)CC(=O)O)C1O[Si](C)(C)C(C)(C)C	5255.3	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(OC3OC(CO)C(O)C(OC(=O)CC(=O)O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5166.3	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)CC(=O)O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5232.0	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(OC(=O)CC(=O)O)C1O	5216.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(OC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C1O	5198.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(OC(=O)CC(=O)O)C1O[Si](C)(C)C(C)(C)C	5290.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(OC(=O)CC(=O)O)C1O	5223.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)CC(=O)O)C1O	5258.7	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(OC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C1O	5152.1	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(OC(=O)CC(=O)O)C1O[Si](C)(C)C(C)(C)C	5245.5	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)CC(=O)O)C1O	5239.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(OC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C1O	5136.5	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(OC(=O)CC(=O)O)C1O[Si](C)(C)C(C)(C)C	5228.7	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C1O	5261.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(OC(=O)CC(=O)O)C1O	5192.4	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)CC(=O)O)C1O[Si](C)(C)C(C)(C)C	5393.0	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(OC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5244.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)CC(=O)O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5216.3	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C1O	5184.6	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(OC3OC(CO)C(O)C(OC(=O)CC(=O)O)C3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5259.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(OC3OC(CO)C(O)C(OC(=O)CC(=O)O)C3O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	5246.7	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(OC3OC(CO)C(O)C(OC(=O)CC(=O)O)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	5232.5	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)OC(CO)C1O[Si](C)(C)C(C)(C)C	5203.4	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)CC(=O)O)C3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5301.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)CC(=O)O)C3O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	5222.5	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(OC(=O)CC(=O)O)C1O	5180.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)CC(=O)O)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	5212.1	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1O	5206.6	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	5192.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	5240.5	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(OC(=O)CC(=O)O)C3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	5256.9	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(OC(=O)CC(=O)O)C3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	5246.6	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(OC(=O)CC(=O)O)C3O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	5245.5	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)CC(=O)O)C2O)C=C1O	5187.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1O	5173.7	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC(=O)CC(=O)O)C2O[Si](C)(C)C(C)(C)C)C=C1O	5222.4	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)CC(=O)O)C1O	5259.7	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC(=O)CC(=O)O)C2O)C=C1O[Si](C)(C)C(C)(C)C	5211.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)CC(=O)O)C2O)=CC=C1O	5176.4	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	5158.1	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(OC(=O)CC(=O)O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	5211.5	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)OC(CO)C1O[Si](C)(C)C(C)(C)C	5157.6	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)CC(=O)O)C3O[Si](C)(C)C(C)(C)C)C=C12	5251.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	5195.1	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)OC(CO)C1O[Si](C)(C)C(C)(C)C	5139.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)CC(=O)O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	5237.2	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)CC(=O)O)C2O)C=C1O[Si](C)(C)C(C)(C)C	5220.1	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(OC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C1O	5157.3	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #50	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	5182.8	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #51	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O[Si](C)(C)C(C)(C)C	5173.3	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(OC(=O)CC(=O)O)C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	5261.4	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #53	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)OC(CO)C1O[Si](C)(C)C(C)(C)C	5154.3	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #54	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)CC(=O)O)C2O[Si](C)(C)C(C)(C)C)C=C1O	5255.7	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #55	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC1C(O)C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	5188.6	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #56	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC1C(O[Si](C)(C)C(C)(C)C)C(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	5256.3	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(OC(=O)CC(=O)O)C1O[Si](C)(C)C(C)(C)C	5246.6	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(OC(=O)CC(=O)O)C1O	5223.4	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(OC(=O)CC(=O)O)C1O	5211.0	Semi standard non polar	33892256
Cyanidin 3-(3''-malonyl-glucoside),3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)CC(=O)O)C1O	5300.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3''-malonyl-glucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-05g0-9122120000-ff7e8a3ba7b8cfda06bd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3''-malonyl-glucoside) GC-MS (2 TMS) - 70eV, Positive	splash10-03di-3902046000-47e59356e7116d8b6a45	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3''-malonyl-glucoside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3''-malonyl-glucoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3''-malonyl-glucoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3''-malonyl-glucoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3''-malonyl-glucoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3''-malonyl-glucoside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3''-malonyl-glucoside) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3''-malonyl-glucoside) GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3''-malonyl-glucoside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3''-malonyl-glucoside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3''-malonyl-glucoside) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3''-malonyl-glucoside) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3''-malonyl-glucoside) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3''-malonyl-glucoside) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3''-malonyl-glucoside) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3''-malonyl-glucoside) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3''-malonyl-glucoside) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3''-malonyl-glucoside) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3''-malonyl-glucoside) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3''-malonyl-glucoside) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3''-malonyl-glucoside) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3''-malonyl-glucoside) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3''-malonyl-glucoside) GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(3''-malonyl-glucoside) 10V, Positive-QTOF	splash10-000i-0090120000-b922c934681d553632f4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(3''-malonyl-glucoside) 20V, Positive-QTOF	splash10-000i-1090000000-4aca019bdb11cbd45bca	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(3''-malonyl-glucoside) 40V, Positive-QTOF	splash10-0079-1590000000-c0d966e69d67d4ed5456	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(3''-malonyl-glucoside) 10V, Positive-QTOF	splash10-000i-0010290000-2ed6943614f2e2ea9e32	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(3''-malonyl-glucoside) 20V, Positive-QTOF	splash10-000i-1190530000-7590affc883e3d172bee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(3''-malonyl-glucoside) 40V, Positive-QTOF	splash10-00y0-3190110000-cf85907f5c791f1c8aba	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

FooDB ID

FDB021353

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74976939

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Cyanidin 3-(3''-malonyl-glucoside) (HMDB0041409)

MOL for HMDB0041409 (Cyanidin 3-(3''-malonyl-glucoside))

3D MOL for HMDB0041409 (Cyanidin 3-(3''-malonyl-glucoside))

3D SDF for HMDB0041409 (Cyanidin 3-(3''-malonyl-glucoside))

3D-SDF for HMDB0041409 (Cyanidin 3-(3''-malonyl-glucoside))

PDB for HMDB0041409 (Cyanidin 3-(3''-malonyl-glucoside))

3D PDB for HMDB0041409 (Cyanidin 3-(3''-malonyl-glucoside))

SMILES for HMDB0041409 (Cyanidin 3-(3''-malonyl-glucoside))

INCHI for HMDB0041409 (Cyanidin 3-(3''-malonyl-glucoside))

Structure for HMDB0041409 (Cyanidin 3-(3''-malonyl-glucoside))

3D Structure for HMDB0041409 (Cyanidin 3-(3''-malonyl-glucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra