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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

enzymes (2) Show 2 proteins

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:38:24 UTC

Update Date

2022-03-07 02:52:39 UTC

HMDB ID

HMDB0030684

Secondary Accession Numbers

HMDB0125126
HMDB30684

Metabolite Identification

Common Name

Cyanidin 3-glucoside

Description

Cyanidin 3-glucoside, also known as chrysanthenin or cyanidin 3-glucoside chloride (CAS: 7084-24-4), belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Cyanidin 3-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, cyanidin 3-glucoside is found, on average, in the highest concentration within a few different foods, such as black elderberries, rubus (blackberry, raspberry), and bilberries and in a lower concentration in redcurrants, strawberries, and sweet oranges. Cyanidin 3-glucoside has also been detected, but not quantified in, several different foods, such as common pea, peaches, Tartary buckwheats, soft-necked garlic, and fats and oils. This could make cyanidin 3-glucoside a potential biomarker for the consumption of these foods. Cyanidin (and its glycosides) is the most commonly occurring of the anthocyanins, a widespread group of pigments responsible for the red-blue colour of many fruits and vegetables (PMID: 14711454 ). BioTransformer predicts that cyanidin 3-glucoside is a product of cyanidin 3-sophoroside metabolism via a glycoside-hydrolysis reaction occurring in human gut microbiota and catalyzed by the EC.3.2.1.X enzyme (PMID: 30612223 ).

Structure

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


  Mrv1652309042000372D          

 32 35  0  0  0  0            999 V2000
   -1.6612    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757   -1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9467   -1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9467   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323    0.0208    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2323   -1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901    0.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -2.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967   -1.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    2.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401    1.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -2.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -3.6917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1967   -4.1042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9112   -3.6917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9112   -2.8667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1967   -2.4542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6256   -2.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -4.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967   -4.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   -4.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   -4.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  9 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 27 19  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
M  CHG  1   7   1
M  END

HMDB0030684
     RDKit          3D
Cyanidin 3-glucoside
 53 56  0  0  0  0  0  0  0  0999 V2000
    4.5517   -2.7912    0.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2569   -2.6175   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286   -1.2690   -0.9493 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3898   -1.3454   -0.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -0.1090   -0.1403 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4597   -0.1533    0.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230    0.1894   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085    0.7158   -1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286    1.0650   -2.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508    1.5830   -3.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653    1.7433   -4.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    1.9355   -3.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084    1.7586   -3.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7511    2.1206   -3.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269    1.2445   -1.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014    0.8986   -1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541    0.4069   -0.0739 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.9062    0.0542    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311   -0.4713    1.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -0.8790    2.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941   -1.3883    3.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485   -1.4776    4.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169   -1.9730    5.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4658   -1.0800    3.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7467   -1.1679    4.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851   -0.5890    2.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613    0.8131    0.6489 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9770    1.9402    1.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638    1.1179   -0.2216 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7660    1.8600    0.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248   -0.2351   -0.4869 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4704   -0.0512   -1.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800   -2.4426    1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321   -3.4283   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2471   -2.5444   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349   -1.1121   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489    0.2868   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    0.8691   -2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532    2.1128   -4.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198    2.3411   -4.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2961    1.4444   -4.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3231    1.1182   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440   -0.8282    2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   -1.6961    4.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471   -2.2767    6.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5352   -0.8765    3.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1485   -0.2643    1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417    0.2097    1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8330    2.4846    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    1.6144   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861    2.2675    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376   -0.5704    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689   -0.5576   -2.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
  5 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  3  1  0
 18  7  1  0
 26 19  1  0
 16  9  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  6
  5 37  1  6
  8 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  1
 28 49  1  0
 29 50  1  6
 30 51  1  0
 31 52  1  1
 32 53  1  0
M  CHG  1  17   1
M  END


  Mrv1652309042000372D          

 32 35  0  0  0  0            999 V2000
   -1.6612    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757   -1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9467   -1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9467   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323    0.0208    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2323   -1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901    0.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -2.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967   -1.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    2.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401    1.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -2.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -3.6917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1967   -4.1042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9112   -3.6917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9112   -2.8667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1967   -2.4542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6256   -2.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -4.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967   -4.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   -4.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   -4.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  9 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 27 19  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
HMDB0030684

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1

> <INCHI_KEY>
RKWHWFONKJEUEF-GQUPQBGVSA-O

> <FORMULA>
C21H21O11

> <MOLECULAR_WEIGHT>
449.3848

> <EXACT_MASS>
449.108386514

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.136011151714726

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
0.38699999999999934

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.457961070975373

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.388329617449456

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

> <JCHEM_POLAR_SURFACE_AREA>
193.44

> <JCHEM_REFRACTIVITY>
116.25749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.04e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030684
     RDKit          3D
Cyanidin 3-glucoside
 53 56  0  0  0  0  0  0  0  0999 V2000
    4.5517   -2.7912    0.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2569   -2.6175   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286   -1.2690   -0.9493 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3898   -1.3454   -0.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -0.1090   -0.1403 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4597   -0.1533    0.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230    0.1894   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085    0.7158   -1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286    1.0650   -2.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508    1.5830   -3.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653    1.7433   -4.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    1.9355   -3.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084    1.7586   -3.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7511    2.1206   -3.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269    1.2445   -1.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014    0.8986   -1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541    0.4069   -0.0739 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.9062    0.0542    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311   -0.4713    1.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -0.8790    2.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941   -1.3883    3.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485   -1.4776    4.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169   -1.9730    5.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4658   -1.0800    3.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7467   -1.1679    4.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851   -0.5890    2.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613    0.8131    0.6489 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9770    1.9402    1.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638    1.1179   -0.2216 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7660    1.8600    0.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248   -0.2351   -0.4869 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4704   -0.0512   -1.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800   -2.4426    1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321   -3.4283   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2471   -2.5444   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349   -1.1121   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489    0.2868   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    0.8691   -2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532    2.1128   -4.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198    2.3411   -4.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2961    1.4444   -4.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3231    1.1182   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440   -0.8282    2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   -1.6961    4.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471   -2.2767    6.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5352   -0.8765    3.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1485   -0.2643    1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417    0.2097    1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8330    2.4846    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    1.6144   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861    2.2675    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376   -0.5704    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689   -0.5576   -2.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
  5 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  3  1  0
 18  7  1  0
 26 19  1  0
 16  9  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  6
  5 37  1  6
  8 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  1
 28 49  1  0
 29 50  1  6
 30 51  1  0
 31 52  1  1
 32 53  1  0
M  CHG  1  17   1
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      -3.101   0.039   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.435  -0.731   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.435  -2.271   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.101  -3.041   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.767  -2.271   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.767  -0.731   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.434   0.039   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0      -0.434  -3.041   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.900  -2.271   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.900  -0.731   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.234   0.039   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.567   2.349   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.234   1.579   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.567  -0.731   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.901   0.039   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.901   1.579   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.768   0.039   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.101  -4.581   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.234  -3.041   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.567   3.889   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.235   2.349   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.900  -5.351   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.900  -6.891   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.234  -7.661   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.568  -6.891   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.568  -5.351   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.234  -4.581   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.901  -4.581   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.901  -7.661   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.234  -9.201   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.433  -7.661   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.433  -9.201   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9    7   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   20                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12   21                                                  
CONECT   17    2                                                            
CONECT   18    4                                                            
CONECT   19    9   27                                                       
CONECT   20   12                                                            
CONECT   21   16                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   19   26   22                                                  
CONECT   28   26                                                            
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0030684
HETATM    1  O1  UNL     1       4.552  -2.791   0.504  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.257  -2.618  -0.855  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.529  -1.269  -0.949  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.390  -1.345  -0.180  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.750  -0.109  -0.140  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.460  -0.153   0.342  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.723   0.189  -0.185  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.809   0.716  -1.482  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.029   1.065  -2.015  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.151   1.583  -3.282  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.965   1.743  -4.019  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.368   1.935  -3.824  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.508   1.759  -3.058  1.00  0.00           C  
HETATM   14  O5  UNL     1      -5.751   2.121  -3.616  1.00  0.00           O  
HETATM   15  C10 UNL     1      -4.427   1.245  -1.790  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.201   0.899  -1.267  1.00  0.00           C  
HETATM   17  O6  UNL     1      -3.054   0.407  -0.074  1.00  0.00           O1+
HETATM   18  C12 UNL     1      -1.906   0.054   0.488  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.031  -0.471   1.841  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.969  -0.879   2.598  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.094  -1.388   3.900  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.349  -1.478   4.432  1.00  0.00           C  
HETATM   23  O7  UNL     1      -2.517  -1.973   5.710  1.00  0.00           O  
HETATM   24  C17 UNL     1      -3.466  -1.080   3.714  1.00  0.00           C  
HETATM   25  O8  UNL     1      -4.747  -1.168   4.250  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.285  -0.589   2.444  1.00  0.00           C  
HETATM   27  C19 UNL     1       2.661   0.813   0.649  1.00  0.00           C  
HETATM   28  O9  UNL     1       1.977   1.940   1.022  1.00  0.00           O  
HETATM   29  C20 UNL     1       3.864   1.118  -0.222  1.00  0.00           C  
HETATM   30  O10 UNL     1       4.766   1.860   0.535  1.00  0.00           O  
HETATM   31  C21 UNL     1       4.525  -0.235  -0.487  1.00  0.00           C  
HETATM   32  O11 UNL     1       5.470  -0.051  -1.468  1.00  0.00           O  
HETATM   33  H1  UNL     1       3.780  -2.443   1.006  1.00  0.00           H  
HETATM   34  H2  UNL     1       3.632  -3.428  -1.242  1.00  0.00           H  
HETATM   35  H3  UNL     1       5.247  -2.544  -1.374  1.00  0.00           H  
HETATM   36  H4  UNL     1       3.335  -1.112  -2.030  1.00  0.00           H  
HETATM   37  H5  UNL     1       1.749   0.287  -1.175  1.00  0.00           H  
HETATM   38  H6  UNL     1       0.055   0.869  -2.110  1.00  0.00           H  
HETATM   39  H7  UNL     1      -0.953   2.113  -4.949  1.00  0.00           H  
HETATM   40  H8  UNL     1      -3.420   2.341  -4.827  1.00  0.00           H  
HETATM   41  H9  UNL     1      -6.296   1.444  -4.142  1.00  0.00           H  
HETATM   42  H10 UNL     1      -5.323   1.118  -1.219  1.00  0.00           H  
HETATM   43  H11 UNL     1       0.044  -0.828   2.226  1.00  0.00           H  
HETATM   44  H12 UNL     1      -0.226  -1.696   4.456  1.00  0.00           H  
HETATM   45  H13 UNL     1      -1.747  -2.277   6.280  1.00  0.00           H  
HETATM   46  H14 UNL     1      -5.535  -0.877   3.717  1.00  0.00           H  
HETATM   47  H15 UNL     1      -4.148  -0.264   1.847  1.00  0.00           H  
HETATM   48  H16 UNL     1       3.042   0.210   1.499  1.00  0.00           H  
HETATM   49  H17 UNL     1       1.833   2.485   0.201  1.00  0.00           H  
HETATM   50  H18 UNL     1       3.589   1.614  -1.174  1.00  0.00           H  
HETATM   51  H19 UNL     1       4.286   2.267   1.286  1.00  0.00           H  
HETATM   52  H20 UNL     1       4.938  -0.570   0.485  1.00  0.00           H  
HETATM   53  H21 UNL     1       5.269  -0.558  -2.277  1.00  0.00           H  
CONECT    1    2   33
CONECT    2    3   34   35
CONECT    3    4   31   36
CONECT    4    5
CONECT    5    6   27   37
CONECT    6    7
CONECT    7    8    8   18
CONECT    8    9   38
CONECT    9   10   10   16
CONECT   10   11   12
CONECT   11   39
CONECT   12   13   13   40
CONECT   13   14   15
CONECT   14   41
CONECT   15   16   16   42
CONECT   16   17
CONECT   17   18   18
CONECT   18   19
CONECT   19   20   20   26
CONECT   20   21   43
CONECT   21   22   22   44
CONECT   22   23   24
CONECT   23   45
CONECT   24   25   26   26
CONECT   25   46
CONECT   26   47
CONECT   27   28   29   48
CONECT   28   49
CONECT   29   30   31   50
CONECT   30   51
CONECT   31   32   52
CONECT   32   53
END

HMDB0030684
     RDKit          3D
Cyanidin 3-glucoside
 53 56  0  0  0  0  0  0  0  0999 V2000
    4.5517   -2.7912    0.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2569   -2.6175   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286   -1.2690   -0.9493 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3898   -1.3454   -0.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -0.1090   -0.1403 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4597   -0.1533    0.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230    0.1894   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085    0.7158   -1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286    1.0650   -2.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508    1.5830   -3.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653    1.7433   -4.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    1.9355   -3.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084    1.7586   -3.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7511    2.1206   -3.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269    1.2445   -1.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014    0.8986   -1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541    0.4069   -0.0739 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.9062    0.0542    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311   -0.4713    1.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -0.8790    2.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941   -1.3883    3.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485   -1.4776    4.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169   -1.9730    5.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4658   -1.0800    3.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7467   -1.1679    4.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851   -0.5890    2.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613    0.8131    0.6489 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9770    1.9402    1.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638    1.1179   -0.2216 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7660    1.8600    0.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248   -0.2351   -0.4869 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4704   -0.0512   -1.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800   -2.4426    1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321   -3.4283   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2471   -2.5444   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349   -1.1121   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489    0.2868   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    0.8691   -2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532    2.1128   -4.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198    2.3411   -4.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2961    1.4444   -4.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3231    1.1182   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440   -0.8282    2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   -1.6961    4.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471   -2.2767    6.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5352   -0.8765    3.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1485   -0.2643    1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417    0.2097    1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8330    2.4846    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    1.6144   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861    2.2675    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376   -0.5704    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689   -0.5576   -2.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
  5 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  3  1  0
 18  7  1  0
 26 19  1  0
 16  9  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  6
  5 37  1  6
  8 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  1
 28 49  1  0
 29 50  1  6
 30 51  1  0
 31 52  1  1
 32 53  1  0
M  CHG  1  17   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cyanidin 3-O-glucoside	ChEBI
Cyanidin 3-O-beta-D-glucoside	Kegg
Cyanidin 3-O-b-D-glucoside	Generator
Cyanidin 3-O-β-D-glucoside	Generator
Chrysontemin	HMDB
Cyanidin 3-monoglucoside	HMDB
Cyanidol 3-glucoside	HMDB
Glucocyanidin	HMDB
Kuromamine	HMDB
Cyanidin 3-O-glucopyranoside	MeSH
Cyanidin 3-O-beta-D-glucopyranoside	MeSH
2-(3,4-Dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-1-benzopyrylium	HMDB
2-(3,4-Dihydroxyphenyl)-3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-1-benzopyrylium	HMDB
3-(beta-D-Glucopyranosyloxy)-3',4',5,7-tetrahydroxyflavylium chloride	HMDB
3-(β-D-Glucopyranosyloxy)-3',4',5,7-tetrahydroxyflavylium chloride	HMDB
3-(β-D-Glucopyranosyloxy)-3’,4’,5,7-tetrahydroxyflavylium chloride	HMDB
3-O-(beta-D-Glucopyranosyl)cyanidin	HMDB
3-O-(β-D-Glucopyranosyl)cyanidin	HMDB
Asterin	HMDB
Chrysanthemin	HMDB
Chrysanthenin	HMDB
Cyanidin 3-O-beta-glucopyranoside	HMDB
Cyanidin 3-O-beta-glucoside	HMDB
Cyanidin 3-O-glucoside chloride	HMDB
Cyanidin 3-O-β-D-glucopyranoside	HMDB
Cyanidin 3-O-β-glucopyranoside	HMDB
Cyanidin 3-O-β-glucoside	HMDB
Cyanidin 3-beta-D-O-glucoside	HMDB
Cyanidin 3-beta-D-glucopyranoside	HMDB
Cyanidin 3-beta-O-glucoside	HMDB
Cyanidin 3-beta-glucopyranoside	HMDB
Cyanidin 3-beta-glucoside	HMDB
Cyanidin 3-beta-glucoside cation	HMDB
Cyanidin 3-glucoside	HMDB
Cyanidin 3-glucoside chloride	HMDB
Cyanidin 3-β-D-O-glucoside	HMDB
Cyanidin 3-β-D-glucopyranoside	HMDB
Cyanidin 3-β-O-glucoside	HMDB
Cyanidin 3-β-glucopyranoside	HMDB
Cyanidin 3-β-glucoside	HMDB
Cyanidin 3-β-glucoside cation	HMDB
Kuromanin	HMDB
Kuromanine	HMDB

Chemical Formula

C₂₁H₂₁O₁₁

Average Molecular Weight

449.3848

Monoisotopic Molecular Weight

449.108386514

IUPAC Name

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

Traditional Name

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

CAS Registry Number

47705-70-4

SMILES

OC[C@H]1O[C@@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1

InChI Key

RKWHWFONKJEUEF-GQUPQBGVSA-O

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

beta-D-glucoside (CHEBI:28426 )
monosaccharide derivative (CHEBI:28426 )
anthocyanin cation (CHEBI:28426 )
Anthocyanidins (C08604 )
Anthocyanidins and anthocyanins (C08604 )

Ontology

Not Available

Non-excretory biofluid

Blood (PMID: 32966057)

Excreta

Urine (PMID: 18789665)

Urine (HMDB: HMDB0030684)

Cellular substructure

Extracellular (HMDB: HMDB0030684)
Cytoplasm (HMDB: HMDB0030684)

Cytoplasm (HMDB: HMDB0030684)
Extracellular (HMDB: HMDB0030684)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030684)

Source

Endogenous

Endogenous (HMDB: HMDB0030684)

Plant

Exogenous

Food

Food (HMDB: HMDB0030684)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Cabbage

Onion-family vegetable

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Tropical highland blackberry (FooDB: FOOD00904)
Andean blackberry (FooDB: FOOD00905)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Berries (HMDB: HMDB0030684)
Fruits (FooDB: FOOD00871)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)

Cereal and cereal product

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Beverage

Fermented beverage

Red wine (FooDB: FOOD00911)
Grape wine (FooDB: FOOD00612)

Alcoholic beverage

Red wine (HMDB: HMDB0030684)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Anthocyanidin Sambubioside Biosynthesis (PathBank: SMP0012030)

Role

Biological role

anti diabetic (HMDB: HMDB0030684)
anti hyperglycemic (HMDB: HMDB0030684)
anti hyperinsulinemic (HMDB: HMDB0030684)
anti hyperleptinemic (HMDB: HMDB0030684)
anti inflammatory (HMDB: HMDB0030684)
anti obesity (HMDB: HMDB0030684)
Antioxidant (HMDB: HMDB0030684)
anti radicular (HMDB: HMDB0030684)
antitumor (HMDB: HMDB0030684)
insulinogenic (HMDB: HMDB0030684)
larvistat (HMDB: HMDB0030684)
lipolytic (HMDB: HMDB0030684)
biological pigment (HMDB: HMDB0030684)
pigment (HMDB: HMDB0030684)
secretogogue (HMDB: HMDB0030684)

Modulator

Inhibitor

Enzyme inhibitor

cyclooxygenase 1 inhibitor (HMDB: HMDB0030684)
cyclooxygenase 2 inhibitor (HMDB: HMDB0030684)

Indirect biological role

antioxidant (HMDB: HMDB0030684)

Industrial application

Agriculture

Pesticide

Insecticide

pesticide (HMDB: HMDB0030684)

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	0.6 g/L	ALOGPS
logP	0.98	ALOGPS
logP	0.39	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	193.44 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	116.26 m³·mol⁻¹	ChemAxon
Polarizability	43.14 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	201.215	31661259
DarkChem	[M-H]-	197.187	31661259
DeepCCS	[M+H]+	197.4	30932474
DeepCCS	[M-H]-	195.005	30932474
DeepCCS	[M-2H]-	228.155	30932474
DeepCCS	[M+Na]+	203.313	30932474
AllCCS	[M+H]+	203.3	32859911
AllCCS	[M+H-H2O]+	200.8	32859911
AllCCS	[M+NH4]+	205.5	32859911
AllCCS	[M+Na]+	206.1	32859911
AllCCS	[M-H]-	200.6	32859911
AllCCS	[M+Na-2H]-	201.0	32859911
AllCCS	[M+HCOO]-	201.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 3-glucoside	OC[C@H]1O[C@@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	6543.7	Standard polar	33892256
Cyanidin 3-glucoside	OC[C@H]1O[C@@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4510.0	Standard non polar	33892256
Cyanidin 3-glucoside	OC[C@H]1O[C@@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4388.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 3-glucoside,1TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4248.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4341.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C12	4288.9	Semi standard non polar	33892256
Cyanidin 3-glucoside,1TMS,isomer #4	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4288.6	Semi standard non polar	33892256
Cyanidin 3-glucoside,1TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4276.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,1TMS,isomer #6	C[Si](C)(C)O[C@H]1[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](CO)[C@@H](O)[C@@H]1O	4294.6	Semi standard non polar	33892256
Cyanidin 3-glucoside,1TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](CO)[C@H]1O	4274.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,1TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O	4272.0	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4129.0	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4148.9	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4170.9	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4131.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4143.9	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4142.2	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TMS,isomer #15	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4149.2	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C12	4136.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TMS,isomer #17	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	4142.0	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	4162.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TMS,isomer #19	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	4130.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4141.0	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TMS,isomer #20	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4133.4	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TMS,isomer #21	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4159.2	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4159.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4121.6	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4125.2	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4151.6	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TMS,isomer #26	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@@H]1CO	4154.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TMS,isomer #27	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](CO)[C@H]1O	4178.9	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TMS,isomer #28	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O[Si](C)(C)C	4156.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4112.2	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4113.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4177.6	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4163.9	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4170.6	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TMS,isomer #8	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4138.2	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4144.6	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3975.2	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4009.9	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4035.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4022.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4019.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #14	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3990.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #15	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4017.9	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #16	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4016.9	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #17	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3984.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #18	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4016.4	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #19	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4072.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3953.4	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #20	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4100.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #21	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4066.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #22	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	3983.9	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #23	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	3966.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #24	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	3991.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #25	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	3968.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #26	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3982.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #27	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4031.4	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4027.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #29	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	3941.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3948.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3947.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #31	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4038.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #32	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	3924.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #33	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3929.4	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #34	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	3951.9	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #35	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3958.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #36	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3999.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #37	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	3946.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #38	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	3932.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #39	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	3956.2	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4036.0	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #40	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	3998.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #41	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	3947.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #42	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	3931.0	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #43	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	3957.4	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #44	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C=C12	4026.6	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #45	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C=C12	4025.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #46	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C12	4035.9	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #47	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	4006.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #48	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4005.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #49	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4031.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4011.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #50	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	4022.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #51	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4022.4	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #52	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4043.4	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #53	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4006.6	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #54	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4007.2	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #55	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4022.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #56	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](CO)[C@H]1O[Si](C)(C)C	4072.6	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4034.2	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3944.6	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3945.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4034.0	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3876.2	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3849.9	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3822.9	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3863.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3957.0	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #14	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3986.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #15	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3961.0	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #16	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3910.4	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #17	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3867.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #18	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3843.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #19	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3882.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3879.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #20	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3860.6	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #21	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3836.0	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #22	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3874.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #23	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3967.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #24	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3993.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #25	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3973.6	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #26	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3956.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #27	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3923.9	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #28	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3964.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #29	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3931.6	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3907.0	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #30	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3960.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #31	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3935.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #32	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3925.6	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #33	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3950.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #34	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3930.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #35	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4065.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #36	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	3896.2	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #37	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	3896.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #38	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	3881.9	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #39	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3891.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3876.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #40	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	3904.6	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #41	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	3867.0	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #42	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3872.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #43	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	3880.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #44	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3890.9	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #45	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3933.6	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #46	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	3999.4	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #47	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	3868.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #48	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3865.6	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #49	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	3868.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3916.2	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #50	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3863.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #51	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3919.2	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #52	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	3870.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #53	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3867.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #54	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3892.4	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #55	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3915.4	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #56	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	3854.9	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #57	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	3856.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #58	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	3904.4	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #59	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	3859.0	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3889.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #60	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	3882.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #61	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3902.2	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #62	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	3853.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #63	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	3852.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #64	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	3857.4	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #65	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C12	3987.4	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #66	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	3957.6	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #67	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	3957.4	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #68	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3959.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #69	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3965.9	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3855.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #70	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	3960.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3827.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,4TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3868.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3881.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3863.4	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3875.0	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3850.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3887.6	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #14	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3833.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #15	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3849.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #16	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3845.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #17	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3830.4	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #18	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3843.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #19	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3843.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3846.0	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #20	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3965.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #21	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3890.4	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #22	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3866.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #23	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3905.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #24	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3848.9	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #25	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3866.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #26	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3863.0	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #27	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3844.4	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #28	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3860.2	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #29	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3859.6	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3833.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #30	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3985.2	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #31	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3913.6	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #32	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3931.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #33	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3923.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #34	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3931.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #35	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3923.2	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #36	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	3873.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #37	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	3865.4	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #38	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3870.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #39	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	3859.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3852.9	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #40	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3863.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #41	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3891.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #42	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	3854.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #43	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3858.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #44	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3880.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #45	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3892.6	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #46	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	3879.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #47	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3875.6	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #48	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3893.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #49	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3889.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3851.2	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #50	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3891.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #51	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	3867.4	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #52	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	3881.2	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #53	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3877.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #54	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3878.6	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #55	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	3864.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #56	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3952.9	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3838.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3856.0	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3849.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,5TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3867.2	Semi standard non polar	33892256
Cyanidin 3-glucoside,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3875.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,6TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3874.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,6TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3873.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,6TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3881.0	Semi standard non polar	33892256
Cyanidin 3-glucoside,6TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3881.6	Semi standard non polar	33892256
Cyanidin 3-glucoside,6TMS,isomer #14	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3875.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,6TMS,isomer #15	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3876.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,6TMS,isomer #16	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3887.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,6TMS,isomer #17	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3897.6	Semi standard non polar	33892256
Cyanidin 3-glucoside,6TMS,isomer #18	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3899.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,6TMS,isomer #19	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3891.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,6TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3859.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,6TMS,isomer #20	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3889.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,6TMS,isomer #21	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3943.0	Semi standard non polar	33892256
Cyanidin 3-glucoside,6TMS,isomer #22	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	3869.9	Semi standard non polar	33892256
Cyanidin 3-glucoside,6TMS,isomer #23	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3874.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,6TMS,isomer #24	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3888.4	Semi standard non polar	33892256
Cyanidin 3-glucoside,6TMS,isomer #25	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3877.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,6TMS,isomer #26	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3875.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,6TMS,isomer #27	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3905.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,6TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3897.4	Semi standard non polar	33892256
Cyanidin 3-glucoside,6TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3877.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,6TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3843.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,6TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3848.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,6TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3855.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,6TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3850.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,6TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3856.9	Semi standard non polar	33892256
Cyanidin 3-glucoside,6TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3863.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4530.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4584.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C12	4560.0	Semi standard non polar	33892256
Cyanidin 3-glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4567.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4572.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](CO)[C@@H](O)[C@@H]1O	4555.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](CO)[C@H]1O	4538.9	Semi standard non polar	33892256
Cyanidin 3-glucoside,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O	4540.2	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4612.2	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4637.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4652.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	4637.0	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	4626.6	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4621.4	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4608.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C=C12	4625.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C12	4631.2	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C12	4645.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	4616.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4621.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O	4620.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	4642.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4661.7	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1O	4622.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	4626.6	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4651.6	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@@H]1CO	4666.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](CO)[C@H]1O	4681.2	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4648.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4626.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4615.9	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4665.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4638.0	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4643.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4623.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4633.2	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4682.4	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4669.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4692.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4705.9	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4681.2	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4647.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4667.4	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4664.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4633.4	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4652.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4712.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4686.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4745.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4715.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4708.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4700.2	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4713.0	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	4780.4	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	4763.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4687.6	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4700.9	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	4718.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4673.6	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	4708.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	4713.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	4712.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	4701.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	4728.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	4716.3	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	4751.6	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1O	4697.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	4694.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4710.0	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4687.2	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4728.8	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	4686.9	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O	4682.4	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	4696.9	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C12	4671.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C12	4687.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C=C12	4698.4	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O	4655.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	4667.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4715.0	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4654.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #50	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	4683.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #51	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4710.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4730.9	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #53	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	4663.1	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #54	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4677.4	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #55	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4694.0	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #56	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C	4726.5	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4677.2	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4709.2	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4698.2	Semi standard non polar	33892256
Cyanidin 3-glucoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4696.5	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-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-001r-9613500000-4ecd805029dccd975fed	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-glucoside GC-MS (3 TMS) - 70eV, Positive	splash10-0002-6620019000-8d5ae8efad054c2ab4aa	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-glucoside GC-MS (TMS_3_50) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-glucoside GC-MS (TMS_4_64) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-glucoside GC-MS (TMS_4_66) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-glucoside GC-MS (TMS_5_55) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-glucoside GC-MS ("Cyanidin 3-glucoside,3TMS,#50" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyanidin 3-glucoside LC-ESI-QTOF , negative-QTOF	splash10-0012-0190300000-fa49c39b10bc818caf38	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyanidin 3-glucoside LC-ESI-QTOF , negative-QTOF	splash10-0170-0982400000-bf6abe51e9ef29f65fe0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyanidin 3-glucoside LC-ESI-QTOF , negative-QTOF	splash10-001r-0190000000-1d3575fd8a5bad57646c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyanidin 3-glucoside LC-ESI-QTOF , negative-QTOF	splash10-014i-0940000000-688e280b84a3b096281c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyanidin 3-glucoside LC-ESI-QTOF , negative-QTOF	splash10-001s-0090200000-abde441c456e0554b97b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyanidin 3-glucoside LC-ESI-QTOF , positive-QTOF	splash10-000i-0090100000-d8c555166d10dec1fb48	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyanidin 3-glucoside LC-ESI-QTOF , positive-QTOF	splash10-000i-0090000000-0ee5168148d1f43f98b9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyanidin 3-glucoside LC-ESI-QTOF , positive-QTOF	splash10-000i-0090100000-1dc5f0ee658f46d936df	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyanidin 3-glucoside LC-ESI-QFT 31V, positive-QTOF	splash10-000i-0090000000-62b9d786642d93613772	2020-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyanidin 3-glucoside LC-ESI-IT 31V, positive-QTOF	splash10-000i-0090000000-503a1596bd2451e838d7	2020-07-24	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-glucoside 10V, Positive-QTOF	splash10-000i-0090200000-d45f62202546a09960c4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-glucoside 20V, Positive-QTOF	splash10-052r-0190000000-86b08922db000308f1b5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-glucoside 40V, Positive-QTOF	splash10-00dr-0890000000-f54a34d80fd4bb859a26	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-glucoside 10V, Positive-QTOF	splash10-000j-0061900000-b3d22fc8233274bb4ac2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-glucoside 20V, Positive-QTOF	splash10-000i-0091200000-218723bb02667d2114f5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-glucoside 40V, Positive-QTOF	splash10-009i-2091100000-e8b2df5780fffa75ac4a	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Female	Normal	12044949	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 9	21987074	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Female	Normal	11333846	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 9	16478275	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 9	16172180	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 9	20218618	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 9	19351112	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 9	16968056	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 9	18789665	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 9	16190623	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 9	12592675	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 9	17709440	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 9	16861803	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

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Chrysanthemin

METLIN ID

Not Available

PubChem Compound

4481259

PDB ID

Not Available

ChEBI ID

28426

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

Djoumbou-Feunang Y, Fiamoncini J, Gil-de-la-Fuente A, Greiner R, Manach C, Wishart DS: BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification. J Cheminform. 2019 Jan 5;11(1):2. doi: 10.1186/s13321-018-0324-5. [PubMed:30612223 ]
Galvano F, La Fauci L, Lazzarino G, Fogliano V, Ritieni A, Ciappellano S, Battistini NC, Tavazzi B, Galvano G: Cyanidins: metabolism and biological properties. J Nutr Biochem. 2004 Jan;15(1):2-11. doi: 10.1016/j.jnutbio.2003.07.004. [PubMed:14711454 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.

Enzymes

Enzyme Details

1. Catechol O-methyltransferase

General function:: Involved in magnesium ion binding
Specific function:: Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:: COMT
Uniprot ID:: P21964
Molecular weight:: 30036.77

Reactions

Cyanidin 3-glucoside → 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium	details

Enzyme Details

2. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Cyanidin 3-glucoside → 2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxyphenyl}-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium	details
Cyanidin 3-glucoside → 2-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxyphenyl}-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium	details
Cyanidin 3-glucoside → 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium	details
Cyanidin 3-glucoside → (6-carboxy-3,4,5-trihydroxyoxan-2-yl)[2-(3,4-dihydroxyphenyl)-5-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H-chromen-7-ylidene]oxidanium	details

Showing metabocard for Cyanidin 3-glucoside (HMDB0030684)

MOL for HMDB0030684 (Cyanidin 3-glucoside)

3D MOL for HMDB0030684 (Cyanidin 3-glucoside)

3D SDF for HMDB0030684 (Cyanidin 3-glucoside)

3D-SDF for HMDB0030684 (Cyanidin 3-glucoside)

PDB for HMDB0030684 (Cyanidin 3-glucoside)

3D PDB for HMDB0030684 (Cyanidin 3-glucoside)

SMILES for HMDB0030684 (Cyanidin 3-glucoside)

INCHI for HMDB0030684 (Cyanidin 3-glucoside)

Structure for HMDB0030684 (Cyanidin 3-glucoside)

3D Structure for HMDB0030684 (Cyanidin 3-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions