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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:14:43 UTC

Update Date

2022-03-07 02:55:35 UTC

HMDB ID

HMDB0037974

Secondary Accession Numbers

HMDB37974

Metabolite Identification

Common Name

Cyanidin 3-(6''-malonylglucoside)

Description

Cyanidin 3-(6''-malonylglucoside) belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Cyanidin 3-(6''-malonylglucoside) is found, on average, in the highest concentration within a few different foods, such as tropical highland blackberries (Rubus adenotrichos), blackberries (Rubus), and rubus (blackberry, raspberry) and in a lower concentration in sweet oranges (Citrus sinensis), garden onion (var.), and lettuces (Lactuca sativa). Cyanidin 3-(6''-malonylglucoside) has also been detected, but not quantified in, several different foods, such as garlics (Allium sativum), chives (Allium schoenoprasum), romaine lettuces (Lactuca sativa L. var. longifolia), green vegetables, and corns (Zea mays). This could make cyanidin 3-(6''-malonylglucoside) a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Cyanidin 3-(6''-malonylglucoside).

Structure

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

  Mrv0541 05061310082D          

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

HMDB0037974
     RDKit          3D
Cyanidin 3-(6''-malonylglucoside)
 61 64  0  0  0  0  0  0  0  0999 V2000
    7.1267   -2.3732    1.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5999   -2.0624    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9498   -2.2305   -0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6845   -1.5304   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9331   -1.8297    0.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804   -0.9813   -1.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198   -0.9183   -0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012   -0.3710   -1.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   -0.2554   -1.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464    0.4816   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220    0.5246   -0.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -0.0311    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847   -0.8454    1.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217   -1.4031    2.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249   -2.1965    3.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938   -2.5157    3.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3979   -2.7486    4.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497   -2.4873    4.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402   -3.0351    5.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050   -1.6740    3.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8367   -0.3511    1.4838 O   0  0  0  0  0  3  0  0  0  0  0  0
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   -5.8855    1.9838   -1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2558    2.6193   -2.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9828    3.3856   -3.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939    2.4715   -2.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2494    3.1028   -3.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690    1.6962   -1.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737    1.8567   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    2.1512    0.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062    2.1317   -1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    2.7513   -2.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875    0.9745   -2.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209    1.0849   -3.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792   -2.6502    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0149   -0.5381   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6867   -2.2013   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2148   -1.0643   -2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5523   -2.1985    3.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369   -3.3811    5.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0724   -3.9275    5.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2631   -1.4807    3.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6652    0.7454    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9720    2.1022   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9816    3.4760   -3.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1220    1.6191   -1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    2.5898   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    3.0750    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677    2.9077   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7693    0.9991   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414    0.2558   -3.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 11 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37  9  1  0
 24 13  1  0
 32 25  1  0
 22 15  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 11 45  1  0
 14 46  1  0
 17 47  1  0
 18 48  1  0
 20 49  1  0
 21 50  1  0
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 29 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  0
 34 57  1  0
 35 58  1  0
 36 59  1  0
 37 60  1  0
 38 61  1  0
M  CHG  1  23   1
M  END

  Mrv0541 05061310082D          

 38 41  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    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
    0.7145    2.0625    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
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    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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
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 23  9  1  0  0  0  0
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 29 18  2  0  0  0  0
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 35  8  1  0  0  0  0
 35 19  1  0  0  0  0
 36 15  2  0  0  0  0
 36 23  1  0  0  0  0
 37 16  1  0  0  0  0
 37 24  1  0  0  0  0
 38 17  1  0  0  0  0
 38 24  1  0  0  0  0
M  CHG  1  36   1
M  END
> <DATABASE_ID>
HMDB0037974

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(COC(=O)CC(O)=O)OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C1O

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

> <INCHI_KEY>
ROQLTZUOXIQBDO-UHFFFAOYSA-O

> <FORMULA>
C24H23O14

> <MOLECULAR_WEIGHT>
535.431

> <EXACT_MASS>
535.108780444

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
49.417277321656144

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.6754999999999987

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.388650021940776

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2947491819289443

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649103090718371

> <JCHEM_POLAR_SURFACE_AREA>
236.80999999999995

> <JCHEM_REFRACTIVITY>
131.75309999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.52e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037974
     RDKit          3D
Cyanidin 3-(6''-malonylglucoside)
 61 64  0  0  0  0  0  0  0  0999 V2000
    7.1267   -2.3732    1.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5999   -2.0624    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9498   -2.2305   -0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6845   -1.5304   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2829   -1.4675   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331   -1.8297    0.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804   -0.9813   -1.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198   -0.9183   -0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012   -0.3710   -1.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   -0.2554   -1.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464    0.4816   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220    0.5246   -0.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -0.0311    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847   -0.8454    1.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217   -1.4031    2.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249   -2.1965    3.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938   -2.5157    3.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3979   -2.7486    4.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497   -2.4873    4.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402   -3.0351    5.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050   -1.6740    3.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   -1.1076    2.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367   -0.3511    1.4838 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.0878    0.2289    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600    1.0557   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1489    1.2350   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855    1.9838   -1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2558    2.6193   -2.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9828    3.3856   -3.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939    2.4715   -2.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2494    3.1028   -3.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690    1.6962   -1.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737    1.8567   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    2.1512    0.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062    2.1317   -1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    2.7513   -2.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875    0.9745   -2.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209    1.0849   -3.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792   -2.6502    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0149   -0.5381   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6867   -2.2013   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862   -0.3149    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290   -1.9476   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148   -1.0643   -2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191   -0.0604    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329   -1.0382    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523   -2.1985    3.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369   -3.3811    5.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0724   -3.9275    5.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2631   -1.4807    3.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6652    0.7454    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9720    2.1022   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9816    3.4760   -3.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521    3.6685   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    1.6191   -1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    2.5898   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    3.0750    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677    2.9077   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920    2.0440   -3.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693    0.9991   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414    0.2558   -3.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 11 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37  9  1  0
 24 13  1  0
 32 25  1  0
 22 15  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 11 45  1  0
 14 46  1  0
 17 47  1  0
 18 48  1  0
 20 49  1  0
 21 50  1  0
 26 51  1  0
 27 52  1  0
 29 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  0
 34 57  1  0
 35 58  1  0
 36 59  1  0
 37 60  1  0
 38 61  1  0
M  CHG  1  23   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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -13.337   1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+1
HETATM   37  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.001   2.310   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   35                                                       
CONECT    9    1    3   23                                                  
CONECT   10    4    5   25                                                  
CONECT   11    6   13   15                                                  
CONECT   12    2   14   26                                                  
CONECT   13    4   11   27                                                  
CONECT   14    3   12   28                                                  
CONECT   15    5   11   36                                                  
CONECT   16    6   23   37                                                  
CONECT   17    8   20   38                                                  
CONECT   18    7   29   30                                                  
CONECT   19    7   31   35                                                  
CONECT   20   17   21   32                                                  
CONECT   21   20   22   33                                                  
CONECT   22   21   24   34                                                  
CONECT   23    9   16   36                                                  
CONECT   24   22   37   38                                                  
CONECT   25   10                                                            
CONECT   26   12                                                            
CONECT   27   13                                                            
CONECT   28   14                                                            
CONECT   29   18                                                            
CONECT   30   18                                                            
CONECT   31   19                                                            
CONECT   32   20                                                            
CONECT   33   21                                                            
CONECT   34   22                                                            
CONECT   35    8   19                                                       
CONECT   36   15   23                                                       
CONECT   37   16   24                                                       
CONECT   38   17   24                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0037974
HETATM    1  O1  UNL     1       7.127  -2.373   1.290  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.600  -2.062   0.171  1.00  0.00           C  
HETATM    3  O2  UNL     1       8.950  -2.231  -0.049  1.00  0.00           O  
HETATM    4  C2  UNL     1       6.685  -1.530  -0.860  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.283  -1.468  -0.370  1.00  0.00           C  
HETATM    6  O3  UNL     1       4.933  -1.830   0.776  1.00  0.00           O  
HETATM    7  O4  UNL     1       4.280  -0.981  -1.215  1.00  0.00           O  
HETATM    8  C4  UNL     1       2.920  -0.918  -0.741  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.101  -0.371  -1.862  1.00  0.00           C  
HETATM   10  O5  UNL     1       0.751  -0.255  -1.612  1.00  0.00           O  
HETATM   11  C6  UNL     1       0.446   0.482  -0.469  1.00  0.00           C  
HETATM   12  O6  UNL     1      -0.922   0.525  -0.303  1.00  0.00           O  
HETATM   13  C7  UNL     1      -1.746  -0.031   0.621  1.00  0.00           C  
HETATM   14  C8  UNL     1      -1.185  -0.845   1.618  1.00  0.00           C  
HETATM   15  C9  UNL     1      -2.022  -1.403   2.550  1.00  0.00           C  
HETATM   16  C10 UNL     1      -1.525  -2.197   3.532  1.00  0.00           C  
HETATM   17  O7  UNL     1      -0.194  -2.516   3.695  1.00  0.00           O  
HETATM   18  C11 UNL     1      -2.398  -2.749   4.465  1.00  0.00           C  
HETATM   19  C12 UNL     1      -3.750  -2.487   4.385  1.00  0.00           C  
HETATM   20  O8  UNL     1      -4.640  -3.035   5.316  1.00  0.00           O  
HETATM   21  C13 UNL     1      -4.205  -1.674   3.367  1.00  0.00           C  
HETATM   22  C14 UNL     1      -3.375  -1.108   2.423  1.00  0.00           C  
HETATM   23  O9  UNL     1      -3.837  -0.351   1.484  1.00  0.00           O1+
HETATM   24  C15 UNL     1      -3.088   0.229   0.540  1.00  0.00           C  
HETATM   25  C16 UNL     1      -3.760   1.056  -0.451  1.00  0.00           C  
HETATM   26  C17 UNL     1      -5.149   1.235  -0.358  1.00  0.00           C  
HETATM   27  C18 UNL     1      -5.886   1.984  -1.228  1.00  0.00           C  
HETATM   28  C19 UNL     1      -5.256   2.619  -2.278  1.00  0.00           C  
HETATM   29  O10 UNL     1      -5.983   3.386  -3.175  1.00  0.00           O  
HETATM   30  C20 UNL     1      -3.894   2.472  -2.409  1.00  0.00           C  
HETATM   31  O11 UNL     1      -3.249   3.103  -3.456  1.00  0.00           O  
HETATM   32  C21 UNL     1      -3.169   1.696  -1.499  1.00  0.00           C  
HETATM   33  C22 UNL     1       1.074   1.857  -0.506  1.00  0.00           C  
HETATM   34  O12 UNL     1       1.715   2.151   0.697  1.00  0.00           O  
HETATM   35  C23 UNL     1       1.906   2.132  -1.711  1.00  0.00           C  
HETATM   36  O13 UNL     1       1.178   2.751  -2.736  1.00  0.00           O  
HETATM   37  C24 UNL     1       2.687   0.975  -2.244  1.00  0.00           C  
HETATM   38  O14 UNL     1       2.721   1.085  -3.633  1.00  0.00           O  
HETATM   39  H1  UNL     1       9.579  -2.650   0.615  1.00  0.00           H  
HETATM   40  H2  UNL     1       7.015  -0.538  -1.228  1.00  0.00           H  
HETATM   41  H3  UNL     1       6.687  -2.201  -1.746  1.00  0.00           H  
HETATM   42  H4  UNL     1       2.886  -0.315   0.195  1.00  0.00           H  
HETATM   43  H5  UNL     1       2.629  -1.948  -0.476  1.00  0.00           H  
HETATM   44  H6  UNL     1       2.215  -1.064  -2.721  1.00  0.00           H  
HETATM   45  H7  UNL     1       0.919  -0.060   0.370  1.00  0.00           H  
HETATM   46  H8  UNL     1      -0.133  -1.038   1.664  1.00  0.00           H  
HETATM   47  H9  UNL     1       0.552  -2.198   3.110  1.00  0.00           H  
HETATM   48  H10 UNL     1      -2.037  -3.381   5.255  1.00  0.00           H  
HETATM   49  H11 UNL     1      -5.072  -3.928   5.157  1.00  0.00           H  
HETATM   50  H12 UNL     1      -5.263  -1.481   3.318  1.00  0.00           H  
HETATM   51  H13 UNL     1      -5.665   0.745   0.459  1.00  0.00           H  
HETATM   52  H14 UNL     1      -6.972   2.102  -1.124  1.00  0.00           H  
HETATM   53  H15 UNL     1      -6.982   3.476  -3.053  1.00  0.00           H  
HETATM   54  H16 UNL     1      -3.752   3.668  -4.120  1.00  0.00           H  
HETATM   55  H17 UNL     1      -2.122   1.619  -1.655  1.00  0.00           H  
HETATM   56  H18 UNL     1       0.212   2.590  -0.553  1.00  0.00           H  
HETATM   57  H19 UNL     1       2.007   3.075   0.752  1.00  0.00           H  
HETATM   58  H20 UNL     1       2.668   2.908  -1.393  1.00  0.00           H  
HETATM   59  H21 UNL     1       0.592   2.044  -3.111  1.00  0.00           H  
HETATM   60  H22 UNL     1       3.769   0.999  -1.927  1.00  0.00           H  
HETATM   61  H23 UNL     1       3.141   0.256  -3.973  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   42   43
CONECT    9   10   37   44
CONECT   10   11
CONECT   11   12   33   45
CONECT   12   13
CONECT   13   14   14   24
CONECT   14   15   46
CONECT   15   16   16   22
CONECT   16   17   18
CONECT   17   47
CONECT   18   19   19   48
CONECT   19   20   21
CONECT   20   49
CONECT   21   22   22   50
CONECT   22   23
CONECT   23   24   24
CONECT   24   25
CONECT   25   26   26   32
CONECT   26   27   51
CONECT   27   28   28   52
CONECT   28   29   30
CONECT   29   53
CONECT   30   31   32   32
CONECT   31   54
CONECT   32   55
CONECT   33   34   35   56
CONECT   34   57
CONECT   35   36   37   58
CONECT   36   59
CONECT   37   38   60
CONECT   38   61
END

HMDB0037974
     RDKit          3D
Cyanidin 3-(6''-malonylglucoside)
 61 64  0  0  0  0  0  0  0  0999 V2000
    7.1267   -2.3732    1.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5999   -2.0624    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9498   -2.2305   -0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6845   -1.5304   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2829   -1.4675   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331   -1.8297    0.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804   -0.9813   -1.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198   -0.9183   -0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012   -0.3710   -1.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   -0.2554   -1.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464    0.4816   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220    0.5246   -0.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -0.0311    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847   -0.8454    1.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217   -1.4031    2.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249   -2.1965    3.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938   -2.5157    3.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3979   -2.7486    4.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497   -2.4873    4.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402   -3.0351    5.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050   -1.6740    3.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   -1.1076    2.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367   -0.3511    1.4838 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.0878    0.2289    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600    1.0557   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1489    1.2350   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855    1.9838   -1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2558    2.6193   -2.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9828    3.3856   -3.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939    2.4715   -2.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2494    3.1028   -3.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690    1.6962   -1.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737    1.8567   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    2.1512    0.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062    2.1317   -1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    2.7513   -2.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875    0.9745   -2.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209    1.0849   -3.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792   -2.6502    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0149   -0.5381   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6867   -2.2013   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862   -0.3149    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290   -1.9476   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148   -1.0643   -2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191   -0.0604    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329   -1.0382    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523   -2.1985    3.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369   -3.3811    5.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0724   -3.9275    5.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2631   -1.4807    3.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6652    0.7454    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9720    2.1022   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9816    3.4760   -3.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521    3.6685   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    1.6191   -1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    2.5898   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    3.0750    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677    2.9077   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920    2.0440   -3.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693    0.9991   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414    0.2558   -3.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 11 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37  9  1  0
 24 13  1  0
 32 25  1  0
 22 15  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 11 45  1  0
 14 46  1  0
 17 47  1  0
 18 48  1  0
 20 49  1  0
 21 50  1  0
 26 51  1  0
 27 52  1  0
 29 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  0
 34 57  1  0
 35 58  1  0
 36 59  1  0
 37 60  1  0
 38 61  1  0
M  CHG  1  23   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cyanidin 3-(6-malonylglucoside)	HMDB
Cyanidin 3-malonylglucoside	HMDB
Cyanidin 3-O-(6''-malonyl-glucoside)	HMDB

Chemical Formula

C₂₄H₂₃O₁₄

Average Molecular Weight

535.431

Monoisotopic Molecular Weight

535.108780444

IUPAC Name

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

Traditional Name

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

CAS Registry Number

94977-38-5

SMILES

OC1C(COC(=O)CC(O)=O)OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C1O

InChI Identifier

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

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 17709440)

Cellular substructure

Extracellular (HMDB: HMDB0037974)
Cytoplasm (HMDB: HMDB0037974)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037974)

Source

Exogenous

Exogenous (HMDB: HMDB0037974)

Food

Food (HMDB: HMDB0037974)

Fruit

Berry

Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Common grape (FooDB: FOOD00204)
Highbush blueberry (FooDB: FOOD00191)
Summer grape (FooDB: FOOD00227)
Blackberry (FooDB: FOOD00906)
Tropical highland blackberry (FooDB: FOOD00904)

Citrus

Sweet orange (FooDB: FOOD00057)

Tropical fruit

Passion fruit (FooDB: FOOD00128)

Vegetable

Leaf vegetable

Root vegetable

Chicory (FooDB: FOOD00049)

Onion-family vegetable

Garden onion (var.) (FooDB: FOOD00226)

Herb and spice

Herb

Chives (FooDB: FOOD00009)
Garlic (FooDB: FOOD00008)

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Pulse

Other pulse

Lupine (FooDB: FOOD00104)

Not Available

Nutrient (HMDB: HMDB0037974)

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	0.45 g/L	ALOGPS
logP	0.82	ALOGPS
logP	0.68	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	-3.6	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	49.42 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]+	219.764	30932474
DeepCCS	[M-H]-	217.573	30932474
DeepCCS	[M-2H]-	250.812	30932474
DeepCCS	[M+Na]+	225.504	30932474
AllCCS	[M+H]+	217.3	32859911
AllCCS	[M+H-H2O]+	215.5	32859911
AllCCS	[M+NH4]+	218.8	32859911
AllCCS	[M+Na]+	219.3	32859911
AllCCS	[M-H]-	215.3	32859911
AllCCS	[M+Na-2H]-	216.5	32859911
AllCCS	[M+HCOO]-	217.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 3-(6''-malonylglucoside)	OC1C(COC(=O)CC(O)=O)OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C1O	7439.1	Standard polar	33892256
Cyanidin 3-(6''-malonylglucoside)	OC1C(COC(=O)CC(O)=O)OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C1O	4662.1	Standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside)	OC1C(COC(=O)CC(O)=O)OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C1O	5100.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 3-(6''-malonylglucoside),1TMS,isomer #1	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C1O	4945.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),1TMS,isomer #2	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(O)C1O	4865.4	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4975.6	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),1TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C=C12	4937.2	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),1TMS,isomer #5	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O)=CC=C1O	4945.7	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),1TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O)C=C1O	4932.8	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),1TMS,isomer #7	C[Si](C)(C)OC1C(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)OC(COC(=O)CC(=O)O)C(O)C1O	4955.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),1TMS,isomer #8	C[Si](C)(C)OC1C(O)C(COC(=O)CC(=O)O)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C1O	4951.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C	4760.7	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TMS,isomer #10	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O	4699.7	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TMS,isomer #11	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O	4700.8	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TMS,isomer #12	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O	4772.5	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TMS,isomer #13	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O	4752.7	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TMS,isomer #14	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4782.7	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4843.8	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4868.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TMS,isomer #17	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4791.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4801.5	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O)C=C1O	4777.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)C=C12	4826.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TMS,isomer #20	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O)=CC=C1O	4789.4	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TMS,isomer #21	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)C=C12	4815.6	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TMS,isomer #22	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)C=C12	4839.2	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TMS,isomer #23	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O	4810.2	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TMS,isomer #24	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O	4839.1	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O)C=C1O[Si](C)(C)C	4797.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C2O)C=C1O	4803.1	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O[Si](C)(C)C)C=C1O	4831.5	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TMS,isomer #28	C[Si](C)(C)OC1C(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)OC(COC(=O)CC(=O)O)C(O)C1O[Si](C)(C)C	4891.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4857.3	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C2O)C=C1O	4821.1	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TMS,isomer #5	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O	4828.7	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TMS,isomer #6	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O	4912.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TMS,isomer #7	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	4893.2	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TMS,isomer #8	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O	4706.4	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TMS,isomer #9	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O	4719.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O[Si](C)(C)C	4571.2	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C12	4695.1	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C12	4762.3	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4710.6	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4774.7	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4608.5	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4604.7	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O	4679.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O	4742.1	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C2O)C=C1O[Si](C)(C)C	4672.1	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #19	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	4676.6	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #2	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O[Si](C)(C)C	4602.2	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #20	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	4745.3	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #21	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4862.3	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #22	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O	4517.8	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #23	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O	4476.1	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #24	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O	4476.3	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #25	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O	4588.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #26	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O	4538.8	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #27	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O	4495.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #28	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O	4496.6	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #29	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O	4615.8	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O[Si](C)(C)C	4552.5	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #30	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O	4568.4	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #31	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O	4556.2	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #32	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O	4567.3	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #33	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O	4503.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #34	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O	4564.3	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #35	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O	4496.8	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #36	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O	4668.6	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #37	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4584.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #38	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4634.5	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #39	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4524.2	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #4	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O[Si](C)(C)C	4546.4	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #40	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4524.3	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #41	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4722.6	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #42	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4552.4	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #43	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4549.4	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #44	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4624.1	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #45	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4623.6	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #46	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4609.7	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #47	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C2O)C=C1O	4539.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #48	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O[Si](C)(C)C)C=C1O	4613.5	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #49	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O)C=C1O[Si](C)(C)C	4587.7	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #5	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O[Si](C)(C)C	4723.2	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #50	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O	4537.6	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #51	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O	4611.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #52	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12	4712.5	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #53	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4692.1	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #54	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C	4634.4	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #55	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4687.6	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #56	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	4691.5	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #6	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4658.6	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #7	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4617.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C2O)C=C1O	4594.5	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TMS,isomer #9	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O	4590.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O[Si](C)(C)C	4423.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #10	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O[Si](C)(C)C	4459.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #11	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O[Si](C)(C)C	4500.5	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #12	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4449.8	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #13	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O[Si](C)(C)C	4494.3	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #14	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4443.1	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #15	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4668.8	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #16	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4536.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #17	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4588.5	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #18	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4435.6	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #19	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4435.7	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #2	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O[Si](C)(C)C	4365.5	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O	4472.2	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O	4521.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C2O)C=C1O[Si](C)(C)C	4487.7	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #23	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	4468.8	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #24	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	4516.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #25	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12	4678.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #26	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4700.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #27	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4500.2	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4493.6	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #29	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4547.7	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #3	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O[Si](C)(C)C	4362.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4542.3	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #31	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4518.2	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	4667.3	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C	4604.4	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4641.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #35	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4660.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #36	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O	4364.2	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #37	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O	4360.7	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #38	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O	4448.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #39	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O	4383.7	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #4	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O[Si](C)(C)C	4544.6	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #40	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O	4379.4	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #41	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O	4386.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #42	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O	4343.6	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #43	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O	4380.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #44	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O	4342.3	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #45	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O	4499.3	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #46	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O	4415.5	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #47	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O	4417.1	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #48	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O	4374.7	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #49	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O	4411.4	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #5	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4491.8	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #50	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O	4371.3	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #51	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O	4533.5	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #52	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O	4491.2	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #53	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O	4415.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #54	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O	4463.4	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #55	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O	4453.8	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #56	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4547.2	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #57	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4406.4	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #58	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4407.2	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #59	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4453.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #6	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O[Si](C)(C)C	4399.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #60	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4449.7	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #61	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4437.4	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #62	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4512.2	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #63	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4503.7	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #64	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4467.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #65	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4546.4	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #66	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	4482.1	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #67	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C	4437.8	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #68	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4517.4	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #69	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4475.4	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #7	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O[Si](C)(C)C	4395.8	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #70	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4611.5	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #8	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O[Si](C)(C)C	4573.8	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),4TMS,isomer #9	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4524.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O[Si](C)(C)C	4334.2	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #10	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4493.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #11	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O[Si](C)(C)C	4382.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #12	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O[Si](C)(C)C	4396.8	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #13	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4381.5	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #14	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O[Si](C)(C)C	4394.7	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #15	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4378.7	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #16	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4535.3	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #17	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O[Si](C)(C)C	4453.3	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #18	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4429.6	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #19	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4461.3	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #2	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O[Si](C)(C)C	4340.7	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #20	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4454.2	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #21	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4530.1	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #22	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4402.4	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #23	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4400.7	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #24	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4423.7	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #25	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4423.1	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #26	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4399.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	4474.3	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C	4446.3	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4471.4	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #3	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O[Si](C)(C)C	4403.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #30	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4470.8	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #31	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4507.5	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #32	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4501.8	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #33	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4476.3	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #34	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4501.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4611.5	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #36	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O	4338.4	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #37	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O	4331.2	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #38	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O	4342.2	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #39	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O	4332.8	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #4	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4370.1	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #40	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O	4346.2	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #41	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O	4374.7	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #42	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O	4360.2	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #43	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O	4333.1	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #44	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O	4349.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #45	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O	4349.3	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #46	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O	4393.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #47	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O	4364.2	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #48	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O	4381.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #49	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O	4376.4	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #5	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O[Si](C)(C)C	4348.7	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #50	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O	4429.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #51	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4399.4	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #52	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4397.6	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #53	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4383.5	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #54	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4408.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #55	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4478.1	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #56	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4445.8	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #6	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O[Si](C)(C)C	4366.7	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #7	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4352.6	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #8	C[Si](C)(C)OC(=O)CC(=O)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(O)C1O[Si](C)(C)C	4369.3	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),5TMS,isomer #9	C[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4354.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C1O	5196.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(O)C1O	5174.2	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5194.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C=C12	5169.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O)=CC=C1O	5198.1	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O)C=C1O	5192.7	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),1TBDMS,isomer #7	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(COC(=O)CC(=O)O)C(O)C1O	5206.6	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)C(COC(=O)CC(=O)O)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C1O	5204.7	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5233.8	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)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(O)C1O	5214.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)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(O)C1O	5205.4	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)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(O)C1O	5251.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5236.6	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5238.5	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5289.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5305.5	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	5261.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	5255.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TBDMS,isomer #19	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(COC(=O)CC(=O)O)C(O)C(O)C2O)C=C1O	5234.6	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C12	5248.1	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O)=CC=C1O	5227.1	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C12	5254.8	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12	5269.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	5258.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	5280.1	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O)C=C1O[Si](C)(C)C(C)(C)C	5278.8	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	5260.3	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	5283.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TBDMS,isomer #28	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(COC(=O)CC(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	5330.8	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5284.1	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O	5265.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	5261.6	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)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)C1O	5351.1	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	5321.6	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)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(O)C1O	5197.6	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)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(O)C1O	5234.7	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)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(O)C1O[Si](C)(C)C(C)(C)C	5229.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C12	5305.7	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12	5345.8	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5348.6	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5387.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	5288.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	5277.1	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	5306.4	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	5348.4	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O[Si](C)(C)C(C)(C)C	5311.6	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	5292.5	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)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(O)C1O[Si](C)(C)C(C)(C)C	5272.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	5332.1	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)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)C1O[Si](C)(C)C(C)(C)C	5450.8	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)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(O)C1O	5251.8	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)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(O)C1O	5245.8	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)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(O)C1O	5227.1	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)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(O)C1O	5260.8	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C(C)(C)C)C1O	5224.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)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(O)C1O	5275.2	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)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(O)C1O	5259.6	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)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(O)C1O	5301.2	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)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(O)C1O[Si](C)(C)C(C)(C)C	5225.6	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C(C)(C)C)C1O	5265.3	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)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(O)C1O	5269.1	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)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(O)C1O	5247.5	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C(C)(C)C)C1O	5212.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)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(O)C1O	5229.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C(C)(C)C)C1O	5197.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)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(O[Si](C)(C)C(C)(C)C)C1O	5321.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5281.8	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5307.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	5315.8	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)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(O)C1O[Si](C)(C)C(C)(C)C	5204.8	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	5301.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5367.4	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	5283.1	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	5271.5	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(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	5311.2	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(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	5301.3	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O)C(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	5334.3	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #47	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(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	5254.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #48	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(COC(=O)CC(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	5280.2	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #49	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(COC(=O)CC(=O)O)C(O)C(O)C2O)C=C1O[Si](C)(C)C(C)(C)C	5301.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)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(O)C1O[Si](C)(C)C(C)(C)C	5352.4	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #50	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	5243.3	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #51	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	5267.4	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C12	5326.7	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #53	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	5307.9	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #54	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O[Si](C)(C)C(C)(C)C	5300.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #55	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	5340.0	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #56	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	5322.8	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5302.2	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5275.6	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #8	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(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O	5252.7	Semi standard non polar	33892256
Cyanidin 3-(6''-malonylglucoside),3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	5240.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-malonylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-014r-9342430000-ebc92b3e76a16658a4b7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-malonylglucoside) GC-MS (2 TMS) - 70eV, Positive	splash10-03dr-8516339000-9abeda89d561f1a11bc9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(6''-malonylglucoside) 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-(6''-malonylglucoside) 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-(6''-malonylglucoside) 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-(6''-malonylglucoside) 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-(6''-malonylglucoside) 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-(6''-malonylglucoside) 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-(6''-malonylglucoside) 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-(6''-malonylglucoside) 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-(6''-malonylglucoside) 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-(6''-malonylglucoside) 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-(6''-malonylglucoside) 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-(6''-malonylglucoside) 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-(6''-malonylglucoside) 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-(6''-malonylglucoside) 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-(6''-malonylglucoside) 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-(6''-malonylglucoside) 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-(6''-malonylglucoside) 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-(6''-malonylglucoside) 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-(6''-malonylglucoside) 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-(6''-malonylglucoside) 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-(6''-malonylglucoside) 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-(6''-malonylglucoside) 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-(6''-malonylglucoside) 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-(6''-malonylglucoside) 10V, Positive-QTOF	splash10-000i-0000090000-c9d00b3e467a8a10632c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-malonylglucoside) 20V, Positive-QTOF	splash10-000i-0000090000-70c4f761fa63d0ad77b7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-malonylglucoside) 40V, Positive-QTOF	splash10-03dv-8930030000-8944b5ecae8e088775a8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-malonylglucoside) 10V, Negative-QTOF	splash10-001i-1000090000-2105b9b5324fcb2c7ddd	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-malonylglucoside) 20V, Negative-QTOF	splash10-0a59-9100070000-115b3b1c202bb6344cab	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-malonylglucoside) 40V, Negative-QTOF	splash10-0pb9-9600000000-5495184865a02c6269c0	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-malonylglucoside) 10V, Positive-QTOF	splash10-000i-0090340000-672c225783630e5160bf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-malonylglucoside) 20V, Positive-QTOF	splash10-000i-0090210000-6a7fbea43f2d87979597	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-malonylglucoside) 40V, Positive-QTOF	splash10-0079-5290110000-426d49a1e292da89ae00	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 13	17709440	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017151

KNApSAcK ID

C00006796

Chemspider ID

8318889

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10143380

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-(6''-malonylglucoside) (HMDB0037974)

MOL for HMDB0037974 (Cyanidin 3-(6''-malonylglucoside))

3D MOL for HMDB0037974 (Cyanidin 3-(6''-malonylglucoside))

3D SDF for HMDB0037974 (Cyanidin 3-(6''-malonylglucoside))

3D-SDF for HMDB0037974 (Cyanidin 3-(6''-malonylglucoside))

PDB for HMDB0037974 (Cyanidin 3-(6''-malonylglucoside))

3D PDB for HMDB0037974 (Cyanidin 3-(6''-malonylglucoside))

SMILES for HMDB0037974 (Cyanidin 3-(6''-malonylglucoside))

INCHI for HMDB0037974 (Cyanidin 3-(6''-malonylglucoside))

Structure for HMDB0037974 (Cyanidin 3-(6''-malonylglucoside))

3D Structure for HMDB0037974 (Cyanidin 3-(6''-malonylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra