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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:14:57 UTC

Update Date

2022-03-07 02:55:35 UTC

HMDB ID

HMDB0037978

Secondary Accession Numbers

HMDB37978

Metabolite Identification

Common Name

Cyanidin 7-glucoside

Description

Cyanidin 7-glucoside belongs to the class of organic compounds known as anthocyanidin-7-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C7-position. Cyanidin 7-glucoside has been detected, but not quantified in, fruits. This could make cyanidin 7-glucoside a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Cyanidin 7-glucoside.

Structure

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

  Mrv0541 02241218462D          

 32 35  0  0  0  0            999 V2000
    0.0007    2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.2056    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.1442    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -1.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -0.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017    0.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    1.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    1.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
M  CHG  1  11   1
M  END

HMDB0037978
     RDKit          3D
Cyanidin 7-glucoside
 53 56  0  0  0  0  0  0  0  0999 V2000
   -4.3924    2.5178   -2.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4227    1.7902   -2.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9410    1.0794   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9030    0.2170   -1.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176   -0.3551   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236    0.1416   -0.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   -0.5138   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806   -1.8796   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163   -2.5898   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519   -3.9768   -0.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886   -1.8833   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703   -2.5801   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504   -1.8537    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239   -2.5526    0.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985   -0.4980    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0725    0.3432    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    1.7301    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9154    2.6204    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2094    2.1592    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3029    3.0337    0.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4569    0.8143    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7287    0.2615    0.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3602   -0.0673    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099    0.1108    0.1183 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.5655   -0.5030    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763    0.1845    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0266    0.0452    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435   -0.8336    2.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5052   -0.1289    1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9116   -1.4254    1.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0358    0.2997   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1965    1.0639   -0.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198    3.4520   -2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8974    1.1274   -2.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2135    2.5201   -1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5335    1.8430   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990   -1.4488   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669   -2.5231   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227   -4.4765   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897   -3.6633   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818   -3.5546   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8703    2.1384    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7073    3.6939    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1229    4.0373    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5039    0.9194    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907   -1.1165    0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447    1.2647    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909    1.0484    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354   -0.8290    2.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9558    0.5840    1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5630   -1.7126    0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2595   -0.6281   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0031    0.5525   -0.4031 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  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 15 24  2  0
 24 25  1  0
 25 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
 26  7  1  0
 25 11  1  0
 23 16  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  5 37  1  0
  8 38  1  0
 10 39  1  0
 12 40  1  0
 14 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
 32 53  1  0
M  CHG  1  24   1
M  END

  Mrv0541 02241218462D          

 32 35  0  0  0  0            999 V2000
    0.0007    2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.2056    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.1442    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -1.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -0.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017    0.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    1.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    1.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_ID>
HMDB0037978

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
WCZDQPXNBJTKPI-UHFFFAOYSA-O

> <FORMULA>
C21H21O11

> <MOLECULAR_WEIGHT>
449.3848

> <EXACT_MASS>
449.108386514

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
43.68453830123748

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.38699999999999934

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.894528594105805

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.995761062252639

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343839637

> <JCHEM_POLAR_SURFACE_AREA>
193.43999999999997

> <JCHEM_REFRACTIVITY>
116.25749999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.01e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037978
     RDKit          3D
Cyanidin 7-glucoside
 53 56  0  0  0  0  0  0  0  0999 V2000
   -4.3924    2.5178   -2.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4227    1.7902   -2.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9410    1.0794   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9030    0.2170   -1.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176   -0.3551   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236    0.1416   -0.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   -0.5138   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806   -1.8796   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163   -2.5898   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519   -3.9768   -0.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886   -1.8833   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703   -2.5801   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504   -1.8537    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239   -2.5526    0.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985   -0.4980    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0725    0.3432    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    1.7301    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9154    2.6204    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2094    2.1592    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3029    3.0337    0.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4569    0.8143    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7287    0.2615    0.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3602   -0.0673    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099    0.1108    0.1183 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.5655   -0.5030    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763    0.1845    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0266    0.0452    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435   -0.8336    2.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5052   -0.1289    1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9116   -1.4254    1.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0358    0.2997   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1965    1.0639   -0.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198    3.4520   -2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8974    1.1274   -2.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2135    2.5201   -1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5335    1.8430   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990   -1.4488   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669   -2.5231   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227   -4.4765   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897   -3.6633   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818   -3.5546   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8703    2.1384    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7073    3.6939    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1229    4.0373    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5039    0.9194    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907   -1.1165    0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447    1.2647    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909    1.0484    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354   -0.8290    2.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9558    0.5840    1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5630   -1.7126    0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2595   -0.6281   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0031    0.5525   -0.4031 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  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 15 24  2  0
 24 25  1  0
 25 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
 26  7  1  0
 25 11  1  0
 23 16  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  5 37  1  0
  8 38  1  0
 10 39  1  0
 12 40  1  0
 14 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
 32 53  1  0
M  CHG  1  24   1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.001   4.236   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.001   2.696   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   1.926   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   0.386   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.001  -0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.333   0.386   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.333   1.926   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.668   2.696   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.003   1.924   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335   2.694   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.668  -0.384   0.000  0.00  0.00           O+1
HETATM   12  C   UNK     0       4.003   0.384   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -0.386   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -1.926   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.670  -2.696   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.670  -4.236   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.670   0.384   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -0.386   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -1.926   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.337  -2.696   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.668  -0.384   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.000   0.386   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.335  -0.384   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.667   0.386   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002  -0.384   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -9.337   0.386   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.668   2.696   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.000   1.926   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335   2.696   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.667   1.926   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.002   2.696   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.335   4.236   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9                                                            
CONECT   11    6   12                                                       
CONECT   12    9   11   13                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15                                                            
CONECT   17   13   18                                                       
CONECT   18   17   19                                                       
CONECT   19   15   18   20                                                  
CONECT   20   19                                                            
CONECT   21    4   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   22   27   29                                                  
CONECT   29   28   30   32                                                  
CONECT   30   24   29   31                                                  
CONECT   31   30                                                            
CONECT   32   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0037978
HETATM    1  O1  UNL     1      -4.392   2.518  -2.715  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.423   1.790  -2.166  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.941   1.079  -0.941  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.903   0.217  -1.255  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.318  -0.355  -0.132  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.024   0.142  -0.051  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.821  -0.514  -0.053  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.781  -1.880  -0.146  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.416  -2.590  -0.152  1.00  0.00           C  
HETATM   10  O4  UNL     1       0.452  -3.977  -0.247  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.589  -1.883  -0.060  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.770  -2.580  -0.066  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.950  -1.854   0.027  1.00  0.00           C  
HETATM   14  O5  UNL     1       5.124  -2.553   0.021  1.00  0.00           O  
HETATM   15  C10 UNL     1       3.899  -0.498   0.119  1.00  0.00           C  
HETATM   16  C11 UNL     1       5.073   0.343   0.220  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.872   1.730   0.308  1.00  0.00           C  
HETATM   18  C13 UNL     1       5.915   2.620   0.407  1.00  0.00           C  
HETATM   19  C14 UNL     1       7.209   2.159   0.422  1.00  0.00           C  
HETATM   20  O6  UNL     1       8.303   3.034   0.522  1.00  0.00           O  
HETATM   21  C15 UNL     1       7.457   0.814   0.339  1.00  0.00           C  
HETATM   22  O7  UNL     1       8.729   0.261   0.347  1.00  0.00           O  
HETATM   23  C16 UNL     1       6.360  -0.067   0.238  1.00  0.00           C  
HETATM   24  O8  UNL     1       2.710   0.111   0.118  1.00  0.00           O1+
HETATM   25  C17 UNL     1       1.566  -0.503   0.034  1.00  0.00           C  
HETATM   26  C18 UNL     1       0.376   0.185   0.039  1.00  0.00           C  
HETATM   27  C19 UNL     1      -4.027   0.045   1.145  1.00  0.00           C  
HETATM   28  O9  UNL     1      -3.543  -0.834   2.144  1.00  0.00           O  
HETATM   29  C20 UNL     1      -5.505  -0.129   1.089  1.00  0.00           C  
HETATM   30  O10 UNL     1      -5.912  -1.425   1.413  1.00  0.00           O  
HETATM   31  C21 UNL     1      -6.036   0.300  -0.255  1.00  0.00           C  
HETATM   32  O11 UNL     1      -7.196   1.064  -0.122  1.00  0.00           O  
HETATM   33  H1  UNL     1      -4.420   3.452  -2.396  1.00  0.00           H  
HETATM   34  H2  UNL     1      -5.897   1.127  -2.912  1.00  0.00           H  
HETATM   35  H3  UNL     1      -6.214   2.520  -1.836  1.00  0.00           H  
HETATM   36  H4  UNL     1      -4.534   1.843  -0.249  1.00  0.00           H  
HETATM   37  H5  UNL     1      -3.299  -1.449  -0.206  1.00  0.00           H  
HETATM   38  H6  UNL     1      -1.667  -2.523  -0.222  1.00  0.00           H  
HETATM   39  H7  UNL     1      -0.423  -4.477  -0.313  1.00  0.00           H  
HETATM   40  H8  UNL     1       2.790  -3.663  -0.140  1.00  0.00           H  
HETATM   41  H9  UNL     1       5.182  -3.555  -0.046  1.00  0.00           H  
HETATM   42  H10 UNL     1       3.870   2.138   0.300  1.00  0.00           H  
HETATM   43  H11 UNL     1       5.707   3.694   0.474  1.00  0.00           H  
HETATM   44  H12 UNL     1       8.123   4.037   0.585  1.00  0.00           H  
HETATM   45  H13 UNL     1       9.504   0.919   0.420  1.00  0.00           H  
HETATM   46  H14 UNL     1       6.591  -1.117   0.174  1.00  0.00           H  
HETATM   47  H15 UNL     1       0.345   1.265   0.113  1.00  0.00           H  
HETATM   48  H16 UNL     1      -3.691   1.048   1.438  1.00  0.00           H  
HETATM   49  H17 UNL     1      -4.135  -0.829   2.936  1.00  0.00           H  
HETATM   50  H18 UNL     1      -5.956   0.584   1.840  1.00  0.00           H  
HETATM   51  H19 UNL     1      -6.563  -1.713   0.702  1.00  0.00           H  
HETATM   52  H20 UNL     1      -6.260  -0.628  -0.849  1.00  0.00           H  
HETATM   53  H21 UNL     1      -8.003   0.552  -0.403  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   26
CONECT    8    9   38
CONECT    9   10   11   11
CONECT   10   39
CONECT   11   12   25
CONECT   12   13   13   40
CONECT   13   14   15
CONECT   14   41
CONECT   15   16   24   24
CONECT   16   17   17   23
CONECT   17   18   42
CONECT   18   19   19   43
CONECT   19   20   21
CONECT   20   44
CONECT   21   22   23   23
CONECT   22   45
CONECT   23   46
CONECT   24   25
CONECT   25   26   26
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

HMDB0037978
     RDKit          3D
Cyanidin 7-glucoside
 53 56  0  0  0  0  0  0  0  0999 V2000
   -4.3924    2.5178   -2.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4227    1.7902   -2.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9410    1.0794   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9030    0.2170   -1.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176   -0.3551   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236    0.1416   -0.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   -0.5138   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806   -1.8796   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163   -2.5898   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519   -3.9768   -0.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886   -1.8833   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703   -2.5801   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504   -1.8537    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239   -2.5526    0.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985   -0.4980    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0725    0.3432    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    1.7301    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9154    2.6204    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2094    2.1592    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3029    3.0337    0.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4569    0.8143    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7287    0.2615    0.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3602   -0.0673    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099    0.1108    0.1183 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.5655   -0.5030    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763    0.1845    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0266    0.0452    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435   -0.8336    2.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5052   -0.1289    1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9116   -1.4254    1.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0358    0.2997   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1965    1.0639   -0.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198    3.4520   -2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8974    1.1274   -2.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2135    2.5201   -1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5335    1.8430   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990   -1.4488   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669   -2.5231   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227   -4.4765   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897   -3.6633   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818   -3.5546   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8703    2.1384    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7073    3.6939    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1229    4.0373    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5039    0.9194    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907   -1.1165    0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447    1.2647    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909    1.0484    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354   -0.8290    2.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9558    0.5840    1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5630   -1.7126    0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2595   -0.6281   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0031    0.5525   -0.4031 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  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 15 24  2  0
 24 25  1  0
 25 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
 26  7  1  0
 25 11  1  0
 23 16  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  5 37  1  0
  8 38  1  0
 10 39  1  0
 12 40  1  0
 14 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
 32 53  1  0
M  CHG  1  24   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,4,7,10-TETRAAZACYCLODODECANE	HMDB
294-90-6(FREE base)	HMDB
Cyclen	HMDB
Cyclen ips1	HMDB
Ips1	HMDB

Chemical Formula

C₂₁H₂₁O₁₁

Average Molecular Weight

449.3848

Monoisotopic Molecular Weight

449.108386514

IUPAC Name

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

Traditional Name

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

CAS Registry Number

64963-51-5

SMILES

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

InChI Identifier

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

InChI Key

WCZDQPXNBJTKPI-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-7-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-7-O-Glycosides

Alternative Parents

Substituents

Anthocyanidin-7-o-glycoside
Flavonoid-7-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
3-hydroxyflavonoid
3'-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037978)
Cytoplasm (HMDB: HMDB0037978)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037978)

Source

Exogenous

Exogenous (HMDB: HMDB0037978)

Food

Food (HMDB: HMDB0037978)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037978)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037978)

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	0.81	ALOGPS
logP	0.39	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	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	43.68 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]+	204.126	31661259
DarkChem	[M-H]-	198.648	31661259
DeepCCS	[M+H]+	201.144	30932474
DeepCCS	[M-H]-	198.749	30932474
DeepCCS	[M-2H]-	231.632	30932474
DeepCCS	[M+Na]+	207.057	30932474
AllCCS	[M+H]+	203.1	32859911
AllCCS	[M+H-H2O]+	200.8	32859911
AllCCS	[M+NH4]+	205.3	32859911
AllCCS	[M+Na]+	205.9	32859911
AllCCS	[M-H]-	200.3	32859911
AllCCS	[M+Na-2H]-	200.7	32859911
AllCCS	[M+HCOO]-	201.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 7-glucoside	OCC1OC(OC2=CC(O)=C3C=C(O)C(=[O+]C3=C2)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O	6402.4	Standard polar	33892256
Cyanidin 7-glucoside	OCC1OC(OC2=CC(O)=C3C=C(O)C(=[O+]C3=C2)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O	4582.3	Standard non polar	33892256
Cyanidin 7-glucoside	OCC1OC(OC2=CC(O)=C3C=C(O)C(=[O+]C3=C2)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O	4488.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 7-glucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O)C(O)C1O	4393.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,1TMS,isomer #2	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O)C=C12	4476.6	Semi standard non polar	33892256
Cyanidin 7-glucoside,1TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2[O+]=C1C1=CC=C(O)C(O)=C1	4456.8	Semi standard non polar	33892256
Cyanidin 7-glucoside,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C=C2O)C=C1O	4464.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,1TMS,isomer #5	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C=C2O)=CC=C1O	4472.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,1TMS,isomer #6	C[Si](C)(C)OC1C(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)OC(CO)C(O)C1O	4413.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,1TMS,isomer #7	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C1O	4422.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,1TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O)C1O	4425.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O)C(O)C1O	4306.9	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TMS,isomer #10	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O)C=C12	4286.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C=C2O)C=C1O	4323.7	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TMS,isomer #12	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C=C2O)=CC=C1O	4306.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TMS,isomer #13	C[Si](C)(C)OC1=CC2=C(O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2[O+]=C1C1=CC=C(O)C(O)=C1	4366.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TMS,isomer #14	C[Si](C)(C)OC1=CC2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C2[O+]=C1C1=CC=C(O)C(O)=C1	4331.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TMS,isomer #15	C[Si](C)(C)OC1=CC2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C2[O+]=C1C1=CC=C(O)C(O)=C1	4321.8	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TMS,isomer #16	C[Si](C)(C)OC1=CC2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C2[O+]=C1C1=CC=C(O)C(O)=C1	4334.9	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C=C2O[Si](C)(C)C)C=C1O	4369.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TMS,isomer #18	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C=C2O[Si](C)(C)C)=CC=C1O	4370.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C=C2O)C=C1O	4294.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O)C(O)C1O	4332.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C=C2O)C=C1O	4280.6	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C=C2O)C=C1O	4292.9	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C=C2O)C=C1O[Si](C)(C)C	4320.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TMS,isomer #23	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C=C2O)=CC=C1O	4272.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TMS,isomer #24	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C=C2O)=CC=C1O	4259.7	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TMS,isomer #25	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C=C2O)=CC=C1O	4278.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TMS,isomer #26	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C1O	4277.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TMS,isomer #27	C[Si](C)(C)OC1C(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)OC(CO)C(O)C1O[Si](C)(C)C	4295.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TMS,isomer #28	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O)C1O[Si](C)(C)C	4284.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=[O+]C3=C2)C(O)C(O)C1O	4327.7	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O)C(O)C1O	4302.9	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O)C1O	4300.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C)C1O	4295.7	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O)C(O)C1O[Si](C)(C)C	4292.7	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TMS,isomer #8	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O)C=C12	4289.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TMS,isomer #9	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O)C=C12	4269.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O)C(O)C1O	4169.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C)C1O	4179.6	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O)C(O)C1O[Si](C)(C)C	4189.8	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O)C(O)C1O	4133.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O)C1O	4138.7	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C)C1O	4114.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=[O+]C3=C2)C(O)C(O)C1O[Si](C)(C)C	4123.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O)C1O	4114.8	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C)C1O	4088.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O)C(O)C1O[Si](C)(C)C	4098.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4175.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=[O+]C3=C2)C(O)C(O)C1O	4117.9	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4221.8	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4176.6	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #22	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O)C=C12	4138.9	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #23	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O)C=C12	4149.6	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C=C2O)C=C1O	4106.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #25	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C=C2O)=CC=C1O	4083.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #26	C[Si](C)(C)OC1=CC2=C(O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C2[O+]=C1C1=CC=C(O)C(O)=C1	4159.7	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #27	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O)C=C12	4141.6	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C=C2O)C=C1O	4083.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #29	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C=C2O)=CC=C1O	4061.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O)C(O)C1O	4095.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #30	C[Si](C)(C)OC1=CC2=C(O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C2[O+]=C1C1=CC=C(O)C(O)=C1	4136.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O)C=C1O	4097.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #32	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O)=CC=C1O	4070.7	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #33	C[Si](C)(C)OC1=CC2=C(O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C2[O+]=C1C1=CC=C(O)C(O)=C1	4170.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C=C2O[Si](C)(C)C)C=C1O	4141.7	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C=C2O)C=C1O[Si](C)(C)C	4142.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #36	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C=C2O[Si](C)(C)C)=CC=C1O	4140.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #37	C[Si](C)(C)OC1=CC2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2[O+]=C1C1=CC=C(O)C(O)=C1	4185.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #38	C[Si](C)(C)OC1=CC2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2[O+]=C1C1=CC=C(O)C(O)=C1	4194.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #39	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C=C2O[Si](C)(C)C)C=C1O	4125.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O)C1O	4156.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #40	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C=C2O[Si](C)(C)C)=CC=C1O	4117.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #41	C[Si](C)(C)OC1=CC2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2[O+]=C1C1=CC=C(O)C(O)=C1	4194.6	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #42	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C=C2O[Si](C)(C)C)C=C1O	4091.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #43	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C=C2O[Si](C)(C)C)=CC=C1O	4084.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #44	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C=C2O[Si](C)(C)C)C=C1O	4135.6	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #45	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C=C2O[Si](C)(C)C)=CC=C1O	4130.9	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #46	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4194.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #47	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C=C2O)C=C1O	4104.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #48	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C=C2O)C=C1O	4120.9	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #49	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C=C2O)C=C1O[Si](C)(C)C	4121.8	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C)C1O	4136.9	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #50	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C=C2O)C=C1O	4115.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #51	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C=C2O)C=C1O[Si](C)(C)C	4094.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #52	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C=C2O)C=C1O[Si](C)(C)C	4130.6	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #53	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C=C2O)=CC=C1O	4077.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #54	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C=C2O)=CC=C1O	4097.6	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #55	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C=C2O)=CC=C1O	4089.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #56	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4189.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O)C(O)C1O[Si](C)(C)C	4137.8	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=[O+]C3=C2)C(O)C(O)C1O	4147.8	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O)C(O)C1O	4140.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O)C1O	4202.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=[O+]C3=C2)C(O)C(O)C1O	4008.9	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O)C1O	3993.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C)C1O	3986.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O)C(O)C1O[Si](C)(C)C	3993.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4076.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4114.6	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4065.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O)C(O)C1O	4046.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O)C1O	4029.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C)C1O	3981.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=[O+]C3=C2)C(O)C(O)C1O[Si](C)(C)C	4016.9	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O)C(O)C1O	4005.7	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O)C1O	4022.6	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C)C1O	3976.8	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #22	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O)C(O)C1O[Si](C)(C)C	4010.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #23	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4121.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4151.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #25	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4115.9	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #26	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O)C1O	4054.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #27	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C)C1O	4007.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #28	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O)C(O)C1O[Si](C)(C)C	4040.6	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #29	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4048.6	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O)C1O	4066.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #30	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4079.6	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #31	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4042.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #32	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4022.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #33	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4059.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #34	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4016.7	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #35	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4170.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #36	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O)C=C12	4083.8	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #37	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C=C2O)C=C1O	3988.9	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #38	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C=C2O)=CC=C1O	3968.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #39	C[Si](C)(C)OC1=CC2=C(O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2[O+]=C1C1=CC=C(O)C(O)=C1	4034.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C)C1O	4016.6	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #40	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O)C=C1O	4009.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #41	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O)=CC=C1O	3989.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #42	C[Si](C)(C)OC1=CC2=C(O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2[O+]=C1C1=CC=C(O)C(O)=C1	4058.6	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #43	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C=C2O[Si](C)(C)C)C=C1O	4009.9	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #44	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C=C2O)C=C1O[Si](C)(C)C	4033.8	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #45	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C=C2O[Si](C)(C)C)=CC=C1O	4008.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #46	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O)C=C1O	3999.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #47	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O)=CC=C1O	3978.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #48	C[Si](C)(C)OC1=CC2=C(O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2[O+]=C1C1=CC=C(O)C(O)=C1	4046.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #49	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C=C2O[Si](C)(C)C)C=C1O	3976.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O)C(O)C1O[Si](C)(C)C	4051.6	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #50	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C=C2O)C=C1O[Si](C)(C)C	4006.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #51	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C=C2O[Si](C)(C)C)=CC=C1O	3980.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #52	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[Si](C)(C)C)C=C1O	3991.9	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #53	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O)C=C1O[Si](C)(C)C	4019.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #54	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[Si](C)(C)C)=CC=C1O	3990.6	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #55	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4062.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #56	C[Si](C)(C)OC1=CC2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2[O+]=C1C1=CC=C(O)C(O)=C1	4130.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #57	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C=C2O[Si](C)(C)C)C=C1O	3994.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #58	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C=C2O[Si](C)(C)C)=CC=C1O	3989.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #59	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C=C2O[Si](C)(C)C)C=C1O	4014.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O)C(O)C1O	4030.6	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #60	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C=C2O[Si](C)(C)C)=CC=C1O	4011.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #61	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4051.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #62	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C=C2O[Si](C)(C)C)C=C1O	4006.7	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #63	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C=C2O[Si](C)(C)C)=CC=C1O	4002.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #64	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4005.6	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #65	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4055.6	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #66	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C=C2O)C=C1O	4041.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #67	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C=C2O)C=C1O[Si](C)(C)C	4019.7	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #68	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C=C2O)C=C1O[Si](C)(C)C	4044.9	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #69	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C=C2O)C=C1O[Si](C)(C)C	4032.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O)C1O	4015.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #70	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C=C2O)=CC=C1O	4018.7	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C)C1O	4010.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=[O+]C3=C2)C(O)C(O)C1O[Si](C)(C)C	4014.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O)C(O)C1O	3970.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3975.7	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O)C1O	3968.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C)C1O	3963.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O)C(O)C1O[Si](C)(C)C	3973.9	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3966.8	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3986.7	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3958.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3951.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3974.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3944.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O)C1O	3947.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4053.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O)C1O	3994.7	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #22	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C)C1O	3960.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #23	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O)C(O)C1O[Si](C)(C)C	3989.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3967.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #25	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3991.9	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #26	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3960.9	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #27	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3961.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #28	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3988.6	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #29	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3954.9	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C)C1O	3939.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #30	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4125.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #31	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3999.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #32	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4025.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #33	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3991.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #34	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4026.6	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #35	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4005.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #36	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O)C=C1O	3964.8	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #37	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O)=CC=C1O	3946.8	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #38	C[Si](C)(C)OC1=CC2=C(O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2[O+]=C1C1=CC=C(O)C(O)=C1	4004.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #39	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C=C2O[Si](C)(C)C)C=C1O	3930.7	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=[O+]C3=C2)C(O)C(O)C1O[Si](C)(C)C	3949.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #40	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C=C2O)C=C1O[Si](C)(C)C	3963.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #41	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C=C2O[Si](C)(C)C)=CC=C1O	3938.8	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #42	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[Si](C)(C)C)C=C1O	3947.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #43	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O)C=C1O[Si](C)(C)C	3985.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #44	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[Si](C)(C)C)=CC=C1O	3955.8	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #45	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3994.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #46	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[Si](C)(C)C)C=C1O	3937.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #47	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O)C=C1O[Si](C)(C)C	3971.8	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #48	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[Si](C)(C)C)=CC=C1O	3945.8	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #49	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3966.8	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O)C1O	3945.9	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #50	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3981.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #51	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C=C2O[Si](C)(C)C)C=C1O	3978.6	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #52	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C=C2O[Si](C)(C)C)=CC=C1O	3973.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #53	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3985.8	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #54	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4000.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #55	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3990.9	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #56	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C=C2O)C=C1O[Si](C)(C)C	4010.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C)C1O	3942.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O)C(O)C1O[Si](C)(C)C	3947.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3986.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,5TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4015.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O)C1O	3938.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,6TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3988.6	Semi standard non polar	33892256
Cyanidin 7-glucoside,6TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3944.6	Semi standard non polar	33892256
Cyanidin 7-glucoside,6TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3958.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,6TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3940.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,6TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3957.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,6TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3950.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,6TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3974.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,6TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3988.6	Semi standard non polar	33892256
Cyanidin 7-glucoside,6TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3966.7	Semi standard non polar	33892256
Cyanidin 7-glucoside,6TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3979.9	Semi standard non polar	33892256
Cyanidin 7-glucoside,6TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C)C1O	3933.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,6TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3973.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,6TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4001.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,6TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[Si](C)(C)C)C=C1O	3923.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,6TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O)C=C1O[Si](C)(C)C	3940.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,6TMS,isomer #24	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[Si](C)(C)C)=CC=C1O	3927.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,6TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3930.9	Semi standard non polar	33892256
Cyanidin 7-glucoside,6TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3949.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,6TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3933.7	Semi standard non polar	33892256
Cyanidin 7-glucoside,6TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3987.6	Semi standard non polar	33892256
Cyanidin 7-glucoside,6TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O)C(O)C1O[Si](C)(C)C	3937.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,6TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3929.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,6TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3932.9	Semi standard non polar	33892256
Cyanidin 7-glucoside,6TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3924.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,6TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3935.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,6TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3939.8	Semi standard non polar	33892256
Cyanidin 7-glucoside,6TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C=C(O[Si](C)(C)C)C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3931.9	Semi standard non polar	33892256
Cyanidin 7-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O)C(O)C1O	4674.9	Semi standard non polar	33892256
Cyanidin 7-glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O)C=C12	4730.9	Semi standard non polar	33892256
Cyanidin 7-glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2[O+]=C1C1=CC=C(O)C(O)=C1	4719.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C=C2O)C=C1O	4741.9	Semi standard non polar	33892256
Cyanidin 7-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C=C2O)=CC=C1O	4741.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)OC(CO)C(O)C1O	4706.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C1O	4715.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O)C1O	4713.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O)C(O)C1O	4835.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O)C=C12	4823.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O)C=C1O	4870.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O)=CC=C1O	4843.8	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC2=C(O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2[O+]=C1C1=CC=C(O)C(O)=C1	4871.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2[O+]=C1C1=CC=C(O)C(O)=C1	4853.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2[O+]=C1C1=CC=C(O)C(O)=C1	4859.8	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2[O+]=C1C1=CC=C(O)C(O)=C1	4865.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C=C2O[Si](C)(C)C(C)(C)C)C=C1O	4883.6	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4870.8	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C=C2O)C=C1O	4827.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O)C(O)C1O	4855.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C=C2O)C=C1O	4838.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O)C=C1O	4831.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C=C2O)C=C1O[Si](C)(C)C(C)(C)C	4842.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C=C2O)=CC=C1O	4801.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C=C2O)=CC=C1O	4807.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O)=CC=C1O	4806.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4833.7	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4836.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4819.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=[O+]C3=C2)C(O)C(O)C1O	4840.7	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=[O+]C3=C2)C(O)C(O)C1O	4811.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4817.7	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4828.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4815.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O)C=C12	4823.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O)C=C12	4826.8	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C=C(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O)C(O)C1O	4900.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4899.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4894.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)=[O+]C3=C2)C(O)C(O)C1O	4880.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4866.8	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4877.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=[O+]C3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4862.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=[O+]C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4835.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4845.9	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=[O+]C3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4832.7	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4875.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C=C(O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=[O+]C3=C2)C(O)C(O)C1O	4930.7	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4919.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4880.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O)C=C12	4862.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O)C=C12	4887.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O)C=C1O	4939.8	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O)=CC=C1O	4907.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC2=C(O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2[O+]=C1C1=CC=C(O)C(O)=C1	4893.7	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O)C=C12	4887.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O)C=C1O	4947.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O)=CC=C1O	4913.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C=C(O)C(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=[O+]C3=C2)C(O)C(O)C1O	4893.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC2=C(O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2[O+]=C1C1=CC=C(O)C(O)=C1	4884.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O)C=C1O	4913.8	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O)=CC=C1O	4878.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC2=C(O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2[O+]=C1C1=CC=C(O)C(O)=C1	4902.6	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[Si](C)(C)C(C)(C)C)C=C1O	4973.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O)C=C1O[Si](C)(C)C(C)(C)C	4951.8	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4955.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1=CC2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2[O+]=C1C1=CC=C(O)C(O)=C1	4882.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1=CC2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2[O+]=C1C1=CC=C(O)C(O)=C1	4903.6	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C=C2O[Si](C)(C)C(C)(C)C)C=C1O	4887.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4879.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4875.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC1=CC2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2[O+]=C1C1=CC=C(O)C(O)=C1	4912.6	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C=C2O[Si](C)(C)C(C)(C)C)C=C1O	4876.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4864.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[Si](C)(C)C(C)(C)C)C=C1O	4891.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4878.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C=C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4964.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C=C2O)C=C1O	4852.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O)C=C1O	4879.3	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C=C2O)C=C1O[Si](C)(C)C(C)(C)C	4870.5	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4881.1	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #50	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O)C=C1O	4879.9	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #51	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C=C2O)C=C1O[Si](C)(C)C(C)(C)C	4855.8	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O)C=C1O[Si](C)(C)C(C)(C)C	4871.9	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #53	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C=C2O)=CC=C1O	4824.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #54	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O)=CC=C1O	4848.9	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #55	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O)=CC=C1O	4853.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #56	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4872.4	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4869.0	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=[O+]C3=C2)C(O)C(O)C1O	4903.7	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=[O+]C3=C2)C(O)C(O)C1O	4880.2	Semi standard non polar	33892256
Cyanidin 7-glucoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C=C(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4901.1	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 7-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-001r-9623600000-2384616a6d8f40958c23	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 7-glucoside GC-MS (3 TMS) - 70eV, Positive	splash10-0002-5510119000-105b93c61ba45e6cdf72	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 7-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 7-glucoside 10V, Positive-QTOF	splash10-0udi-0100900000-bf4ac8bdd2b944a67ba1	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 7-glucoside 20V, Positive-QTOF	splash10-0002-1300900000-51205d73e46bea1faf71	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 7-glucoside 40V, Positive-QTOF	splash10-01ow-9610000000-afbb37fa60bf809395f6	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 7-glucoside 10V, Negative-QTOF	splash10-0002-1200900000-2131d6a67e15ab64d779	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 7-glucoside 20V, Negative-QTOF	splash10-0002-5600900000-cb52afe3352d0ca2521c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 7-glucoside 40V, Negative-QTOF	splash10-0596-9200000000-b6466b1cfedee72abebc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 7-glucoside 10V, Positive-QTOF	splash10-001a-0061900000-e5a689d57cbc94c7300e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 7-glucoside 20V, Positive-QTOF	splash10-000i-0090000000-263eab12cc29602176d3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 7-glucoside 40V, Positive-QTOF	splash10-059j-5391000000-495c4ad9dcf1a1b937b6	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017162

KNApSAcK ID

C00055484

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752260

PDB ID

Not Available

ChEBI ID

169250

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Cyanidin 7-glucoside (HMDB0037978)

MOL for HMDB0037978 (Cyanidin 7-glucoside)

3D MOL for HMDB0037978 (Cyanidin 7-glucoside)

3D SDF for HMDB0037978 (Cyanidin 7-glucoside)

3D-SDF for HMDB0037978 (Cyanidin 7-glucoside)

PDB for HMDB0037978 (Cyanidin 7-glucoside)

3D PDB for HMDB0037978 (Cyanidin 7-glucoside)

SMILES for HMDB0037978 (Cyanidin 7-glucoside)

INCHI for HMDB0037978 (Cyanidin 7-glucoside)

Structure for HMDB0037978 (Cyanidin 7-glucoside)

3D Structure for HMDB0037978 (Cyanidin 7-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra