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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 23:22:53 UTC

Update Date

2022-03-07 02:55:37 UTC

HMDB ID

HMDB0038097

Secondary Accession Numbers

HMDB38097

Metabolite Identification

Common Name

Petunidin 3-glucoside

Description

Petunidin 3-glucoside belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Thus, petunidin 3-glucoside is considered to be a flavonoid. Petunidin 3-glucoside is found, on average, in the highest concentration within a few different foods, such as bilberries (Vaccinium myrtillus), red wine, and lowbush blueberries (Vaccinium angustifolium) and in a lower concentration in common grapes (Vitis vinifera), grape wine, and summer grapes (Vitis aestivalis). Petunidin 3-glucoside has also been detected, but not quantified in, several different foods, such as yellow wax beans (Phaseolus vulgaris), spelts (Triticum spelta), green beans (Phaseolus vulgaris), millets (Panicum miliaceum), and common wheats (Triticum aestivum). This could make petunidin 3-glucoside a potential biomarker for the consumption of these foods. Petunidin 3-glucoside is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Petunidin 3-glucoside.

Structure

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

Petunidin 3-O-glucoside
  Mrv1652309241722572D          

 34 37  0  0  1  0            999 V2000
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  1  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 13 34  1  0  0  0  0
M  CHG  1  12   1
M  END

HMDB0038097
     RDKit          3D
Petunidin 3-glucoside
 57 60  0  0  0  0  0  0  0  0999 V2000
   -6.0215   -2.3165    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0465   -3.2510    0.0847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061   -2.9689   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503   -1.6957    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019   -1.3297    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289    0.0625    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231    0.8849    0.5711 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.4099    2.1422    0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903    2.9447    1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339    4.2856    1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216    5.0843    1.7520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005    4.8695    1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857    4.0870    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432    4.7140    0.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715    2.7329    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    1.9422    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708    0.5768    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7866   -0.2164   -0.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239    0.0845   -0.3147 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6054   -0.1838   -1.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.3108   -1.6683 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4355    0.3736   -3.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    1.2050   -3.8503 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620   -0.6294   -0.8437 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1027   -0.3761   -1.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002   -0.3702    0.6006 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1147   -1.1951    1.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048   -0.6921    0.7253 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5150   -0.2150    1.9758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318   -2.3098   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505   -3.6217   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5348   -4.6030   -0.8998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -3.9346   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430   -5.2251   -0.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2620   -1.6981   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9602   -2.8019    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6920   -1.6249    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687   -0.9208    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4570    2.4867    1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6632    5.1750    2.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915    5.9073    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997    4.2636    0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    2.3618    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662    1.1469   -0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936    1.3245   -1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297    0.8990   -3.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6203   -0.6064   -3.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763    2.1428   -3.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5378   -1.6789   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6554   -0.9684   -0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989    0.7065    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -1.5840    2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7182   -1.7692    0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606   -0.8297    2.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -2.1142   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -5.5474   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2160   -5.4366   -0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  5 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 33  3  1  0
 17  6  1  0
 28 19  1  0
 15  8  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 16 43  1  0
 19 44  1  1
 21 45  1  1
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  6
 25 50  1  0
 26 51  1  1
 27 52  1  0
 28 53  1  1
 29 54  1  0
 30 55  1  0
 32 56  1  0
 34 57  1  0
M  CHG  1   7   1
M  END

Petunidin 3-O-glucoside
  Mrv1652309241722572D          

 34 37  0  0  1  0            999 V2000
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  1  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 13 34  1  0  0  0  0
M  CHG  1  12   1
M  END
> <DATABASE_ID>
HMDB0038097

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1

> <INCHI_KEY>
CCQDWIRWKWIUKK-QKYBYQKWSA-O

> <FORMULA>
C22H23O12

> <MOLECULAR_WEIGHT>
479.4108

> <EXACT_MASS>
479.1189512

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.024090283811205

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.1343000000000003

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.542558684128934

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.394358831401566

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

> <JCHEM_POLAR_SURFACE_AREA>
202.67

> <JCHEM_REFRACTIVITY>
122.72069999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.57e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038097
     RDKit          3D
Petunidin 3-glucoside
 57 60  0  0  0  0  0  0  0  0999 V2000
   -6.0215   -2.3165    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0465   -3.2510    0.0847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061   -2.9689   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503   -1.6957    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019   -1.3297    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289    0.0625    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231    0.8849    0.5711 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.4099    2.1422    0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903    2.9447    1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339    4.2856    1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216    5.0843    1.7520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005    4.8695    1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857    4.0870    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432    4.7140    0.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715    2.7329    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    1.9422    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708    0.5768    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7866   -0.2164   -0.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239    0.0845   -0.3147 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6054   -0.1838   -1.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.3108   -1.6683 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4355    0.3736   -3.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    1.2050   -3.8503 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620   -0.6294   -0.8437 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1027   -0.3761   -1.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002   -0.3702    0.6006 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1147   -1.1951    1.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048   -0.6921    0.7253 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5150   -0.2150    1.9758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318   -2.3098   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505   -3.6217   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5348   -4.6030   -0.8998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -3.9346   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430   -5.2251   -0.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2620   -1.6981   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9602   -2.8019    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6920   -1.6249    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687   -0.9208    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4570    2.4867    1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6632    5.1750    2.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915    5.9073    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997    4.2636    0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    2.3618    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662    1.1469   -0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936    1.3245   -1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297    0.8990   -3.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6203   -0.6064   -3.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763    2.1428   -3.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5378   -1.6789   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6554   -0.9684   -0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989    0.7065    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -1.5840    2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7182   -1.7692    0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606   -0.8297    2.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -2.1142   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -5.5474   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2160   -5.4366   -0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  5 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 33  3  1  0
 17  6  1  0
 28 19  1  0
 15  8  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 16 43  1  0
 19 44  1  1
 21 45  1  1
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  6
 25 50  1  0
 26 51  1  1
 27 52  1  0
 28 53  1  1
 29 54  1  0
 30 55  1  0
 32 56  1  0
 34 57  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 24-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Petunidin 3-O-glucoside                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-17         0                                  
HETATM    1  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+1
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    3                                                       
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   34                                                  
CONECT   14   13   15   29                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   18   28                                                  
CONECT   28   27                                                            
CONECT   29   14   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   13                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0038097
HETATM    1  C1  UNL     1      -6.022  -2.316   0.434  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.046  -3.251   0.085  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.706  -2.969  -0.063  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.250  -1.696   0.138  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.902  -1.330   0.007  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.529   0.062   0.244  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.523   0.885   0.571  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -2.410   2.142   0.820  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.490   2.945   1.156  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.334   4.286   1.416  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.422   5.084   1.752  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.101   4.869   1.349  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.986   4.087   1.012  1.00  0.00           C  
HETATM   14  O4  UNL     1       0.243   4.714   0.956  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.171   2.733   0.754  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.099   1.942   0.422  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.271   0.577   0.159  1.00  0.00           C  
HETATM   18  O5  UNL     1       0.787  -0.216  -0.171  1.00  0.00           O  
HETATM   19  C14 UNL     1       2.124   0.085  -0.315  1.00  0.00           C  
HETATM   20  O6  UNL     1       2.605  -0.184  -1.610  1.00  0.00           O  
HETATM   21  C15 UNL     1       3.898   0.311  -1.668  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.436   0.374  -3.076  1.00  0.00           C  
HETATM   23  O7  UNL     1       3.629   1.205  -3.850  1.00  0.00           O  
HETATM   24  C17 UNL     1       4.762  -0.629  -0.844  1.00  0.00           C  
HETATM   25  O8  UNL     1       6.103  -0.376  -1.105  1.00  0.00           O  
HETATM   26  C18 UNL     1       4.400  -0.370   0.601  1.00  0.00           C  
HETATM   27  O9  UNL     1       5.115  -1.195   1.443  1.00  0.00           O  
HETATM   28  C19 UNL     1       2.905  -0.692   0.725  1.00  0.00           C  
HETATM   29  O10 UNL     1       2.515  -0.215   1.976  1.00  0.00           O  
HETATM   30  C20 UNL     1      -1.032  -2.310  -0.336  1.00  0.00           C  
HETATM   31  C21 UNL     1      -1.451  -3.622  -0.550  1.00  0.00           C  
HETATM   32  O11 UNL     1      -0.535  -4.603  -0.900  1.00  0.00           O  
HETATM   33  C22 UNL     1      -2.790  -3.935  -0.409  1.00  0.00           C  
HETATM   34  O12 UNL     1      -3.243  -5.225  -0.613  1.00  0.00           O  
HETATM   35  H1  UNL     1      -6.262  -1.698  -0.451  1.00  0.00           H  
HETATM   36  H2  UNL     1      -6.960  -2.802   0.770  1.00  0.00           H  
HETATM   37  H3  UNL     1      -5.692  -1.625   1.242  1.00  0.00           H  
HETATM   38  H4  UNL     1      -3.969  -0.921   0.413  1.00  0.00           H  
HETATM   39  H5  UNL     1      -4.457   2.487   1.208  1.00  0.00           H  
HETATM   40  H6  UNL     1      -4.663   5.175   2.748  1.00  0.00           H  
HETATM   41  H7  UNL     1      -1.991   5.907   1.552  1.00  0.00           H  
HETATM   42  H8  UNL     1       1.100   4.264   0.729  1.00  0.00           H  
HETATM   43  H9  UNL     1       0.870   2.362   0.362  1.00  0.00           H  
HETATM   44  H10 UNL     1       2.366   1.147  -0.137  1.00  0.00           H  
HETATM   45  H11 UNL     1       3.894   1.325  -1.231  1.00  0.00           H  
HETATM   46  H12 UNL     1       5.430   0.899  -3.002  1.00  0.00           H  
HETATM   47  H13 UNL     1       4.620  -0.606  -3.513  1.00  0.00           H  
HETATM   48  H14 UNL     1       3.776   2.143  -3.576  1.00  0.00           H  
HETATM   49  H15 UNL     1       4.538  -1.679  -1.081  1.00  0.00           H  
HETATM   50  H16 UNL     1       6.655  -0.968  -0.548  1.00  0.00           H  
HETATM   51  H17 UNL     1       4.499   0.706   0.835  1.00  0.00           H  
HETATM   52  H18 UNL     1       4.499  -1.584   2.096  1.00  0.00           H  
HETATM   53  H19 UNL     1       2.718  -1.769   0.693  1.00  0.00           H  
HETATM   54  H20 UNL     1       1.861  -0.830   2.398  1.00  0.00           H  
HETATM   55  H21 UNL     1       0.025  -2.114  -0.457  1.00  0.00           H  
HETATM   56  H22 UNL     1      -0.851  -5.547  -1.052  1.00  0.00           H  
HETATM   57  H23 UNL     1      -4.216  -5.437  -0.508  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   38
CONECT    5    6   30   30
CONECT    6    7    7   17
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   39
CONECT   10   11   12   12
CONECT   11   40
CONECT   12   13   41
CONECT   13   14   15   15
CONECT   14   42
CONECT   15   16
CONECT   16   17   17   43
CONECT   17   18
CONECT   18   19
CONECT   19   20   28   44
CONECT   20   21
CONECT   21   22   24   45
CONECT   22   23   46   47
CONECT   23   48
CONECT   24   25   26   49
CONECT   25   50
CONECT   26   27   28   51
CONECT   27   52
CONECT   28   29   53
CONECT   29   54
CONECT   30   31   55
CONECT   31   32   33   33
CONECT   32   56
CONECT   33   34
CONECT   34   57
END

HMDB0038097
     RDKit          3D
Petunidin 3-glucoside
 57 60  0  0  0  0  0  0  0  0999 V2000
   -6.0215   -2.3165    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0465   -3.2510    0.0847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061   -2.9689   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503   -1.6957    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019   -1.3297    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289    0.0625    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231    0.8849    0.5711 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.4099    2.1422    0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903    2.9447    1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339    4.2856    1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216    5.0843    1.7520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005    4.8695    1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857    4.0870    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432    4.7140    0.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715    2.7329    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    1.9422    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708    0.5768    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7866   -0.2164   -0.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239    0.0845   -0.3147 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6054   -0.1838   -1.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.3108   -1.6683 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4355    0.3736   -3.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    1.2050   -3.8503 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620   -0.6294   -0.8437 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1027   -0.3761   -1.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002   -0.3702    0.6006 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1147   -1.1951    1.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048   -0.6921    0.7253 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5150   -0.2150    1.9758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318   -2.3098   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505   -3.6217   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5348   -4.6030   -0.8998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -3.9346   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430   -5.2251   -0.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2620   -1.6981   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9602   -2.8019    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6920   -1.6249    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687   -0.9208    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4570    2.4867    1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6632    5.1750    2.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915    5.9073    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997    4.2636    0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    2.3618    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662    1.1469   -0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936    1.3245   -1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297    0.8990   -3.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6203   -0.6064   -3.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763    2.1428   -3.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5378   -1.6789   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6554   -0.9684   -0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989    0.7065    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -1.5840    2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7182   -1.7692    0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606   -0.8297    2.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -2.1142   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -5.5474   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2160   -5.4366   -0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  5 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 33  3  1  0
 17  6  1  0
 28 19  1  0
 15  8  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 16 43  1  0
 19 44  1  1
 21 45  1  1
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  6
 25 50  1  0
 26 51  1  1
 27 52  1  0
 28 53  1  1
 29 54  1  0
 30 55  1  0
 32 56  1  0
 34 57  1  0
M  CHG  1   7   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Petunidin 3-O-beta-D-glucopyranoside	ChEBI
Petunidin 3-O-b-D-glucopyranoside	Generator
Petunidin 3-O-β-D-glucopyranoside	Generator
Petunidin 3-glucoside	ChEBI
Petunidin-3-glucoside	HMDB, MeSH
Petunidin 3-O-b-D-glucoside	Generator
Petunidin 3-O-β-D-glucoside	Generator

Chemical Formula

C₂₂H₂₃O₁₂

Average Molecular Weight

479.4108

Monoisotopic Molecular Weight

479.1189512

IUPAC Name

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

Traditional Name

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

CAS Registry Number

6988-81-4

SMILES

COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2

InChI Identifier

InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1

InChI Key

CCQDWIRWKWIUKK-QKYBYQKWSA-O

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:31985 )
beta-D-glucoside (CHEBI:31985 )
anthocyanin cation (CHEBI:31985 )
Anthocyanidins and anthocyanins (C12139 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 18789665)

Excreta

Biofluid or Excreta

Urine (PMID: 18789665)

Cellular substructure

Extracellular (HMDB: HMDB0038097)
Cytoplasm (HMDB: HMDB0038097)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038097)

Source

Exogenous

Exogenous (HMDB: HMDB0038097)

Food

Food (HMDB: HMDB0038097)

Beverage

Fermented beverage

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

Alcoholic beverage

Red wine (HMDB: HMDB0038097)
Alcoholic beverages (FooDB: FOOD00854)

Soy

Soy bean (FooDB: FOOD00085)

Cereal and cereal product

Cereal

Cereal product

Cereals and cereal products (FooDB: FOOD00858)

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Lingonberry (FooDB: FOOD00194)
Strawberry (FooDB: FOOD00083)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Red raspberry (FooDB: FOOD00162)
Black elderberry (FooDB: FOOD00166)
Black chokeberry (FooDB: FOOD00136)
Lowbush blueberry (FooDB: FOOD00189)
Highbush blueberry (FooDB: FOOD00191)
Canada blueberry (FooDB: FOOD00211)
Summer grape (FooDB: FOOD00227)
Rabbiteye blueberry (FooDB: FOOD00898)

Tropical fruit

Mango (FooDB: FOOD00106)

Berries (HMDB: HMDB0038097)

Drupe

Sweet cherry (FooDB: FOOD00145)

Herb and spice

Herb

Amaranth (FooDB: FOOD00288)
Teff (FooDB: FOOD00489)

Other seed

Quinoa (FooDB: FOOD00441)

Not Available

Nutrient (HMDB: HMDB0038097)

Industrial application

Manufacturing industry

Material processing agent

Solid material processing agent

Protective agent

Antioxidant (HMDB: HMDB0038097)
Antioxidant (HMDB: HMDB0038097)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.56 g/L	ALOGPS
logP	1.04	ALOGPS
logP	0.13	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	202.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	122.72 m³·mol⁻¹	ChemAxon
Polarizability	46.02 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]+	209.085	31661259
DarkChem	[M-H]-	204.373	31661259
DeepCCS	[M+H]+	197.417	30932474
DeepCCS	[M-H]-	195.592	30932474
DeepCCS	[M-2H]-	228.833	30932474
DeepCCS	[M+Na]+	203.023	30932474
AllCCS	[M+H]+	209.5	32859911
AllCCS	[M+H-H2O]+	207.3	32859911
AllCCS	[M+NH4]+	211.5	32859911
AllCCS	[M+Na]+	212.1	32859911
AllCCS	[M-H]-	207.5	32859911
AllCCS	[M+Na-2H]-	208.2	32859911
AllCCS	[M+HCOO]-	209.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Petunidin 3-glucoside	COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2	6440.5	Standard polar	33892256
Petunidin 3-glucoside	COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2	4568.2	Standard non polar	33892256
Petunidin 3-glucoside	COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2	4552.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Petunidin 3-glucoside,1TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	4330.4	Semi standard non polar	33892256
Petunidin 3-glucoside,1TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	4406.8	Semi standard non polar	33892256
Petunidin 3-glucoside,1TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	4363.6	Semi standard non polar	33892256
Petunidin 3-glucoside,1TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	4375.3	Semi standard non polar	33892256
Petunidin 3-glucoside,1TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	4388.1	Semi standard non polar	33892256
Petunidin 3-glucoside,1TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	4409.0	Semi standard non polar	33892256
Petunidin 3-glucoside,1TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	4390.4	Semi standard non polar	33892256
Petunidin 3-glucoside,1TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	4421.1	Semi standard non polar	33892256
Petunidin 3-glucoside,2TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	4191.8	Semi standard non polar	33892256
Petunidin 3-glucoside,2TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	4210.0	Semi standard non polar	33892256
Petunidin 3-glucoside,2TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	4220.2	Semi standard non polar	33892256
Petunidin 3-glucoside,2TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	4223.2	Semi standard non polar	33892256
Petunidin 3-glucoside,2TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4246.5	Semi standard non polar	33892256
Petunidin 3-glucoside,2TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	4196.8	Semi standard non polar	33892256
Petunidin 3-glucoside,2TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	4207.3	Semi standard non polar	33892256
Petunidin 3-glucoside,2TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	4241.2	Semi standard non polar	33892256
Petunidin 3-glucoside,2TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	4228.0	Semi standard non polar	33892256
Petunidin 3-glucoside,2TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	4248.0	Semi standard non polar	33892256
Petunidin 3-glucoside,2TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	4196.1	Semi standard non polar	33892256
Petunidin 3-glucoside,2TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	4198.0	Semi standard non polar	33892256
Petunidin 3-glucoside,2TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	4209.7	Semi standard non polar	33892256
Petunidin 3-glucoside,2TMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	4223.2	Semi standard non polar	33892256
Petunidin 3-glucoside,2TMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	4221.8	Semi standard non polar	33892256
Petunidin 3-glucoside,2TMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	4193.3	Semi standard non polar	33892256
Petunidin 3-glucoside,2TMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	4212.3	Semi standard non polar	33892256
Petunidin 3-glucoside,2TMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	4243.7	Semi standard non polar	33892256
Petunidin 3-glucoside,2TMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	4222.8	Semi standard non polar	33892256
Petunidin 3-glucoside,2TMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	4238.8	Semi standard non polar	33892256
Petunidin 3-glucoside,2TMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	4193.6	Semi standard non polar	33892256
Petunidin 3-glucoside,2TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	4175.7	Semi standard non polar	33892256
Petunidin 3-glucoside,2TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	4175.8	Semi standard non polar	33892256
Petunidin 3-glucoside,2TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	4175.0	Semi standard non polar	33892256
Petunidin 3-glucoside,2TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4202.9	Semi standard non polar	33892256
Petunidin 3-glucoside,2TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4229.4	Semi standard non polar	33892256
Petunidin 3-glucoside,2TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	4211.7	Semi standard non polar	33892256
Petunidin 3-glucoside,2TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	4225.1	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	4031.4	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4012.8	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4068.5	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	4085.1	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	4048.4	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4084.7	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4094.6	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	4061.0	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4066.1	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4099.5	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4075.2	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	4012.7	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4086.7	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4109.4	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	4052.9	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	4025.0	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	4017.1	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	3999.1	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4026.0	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	4029.4	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	4019.4	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	4005.2	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	4002.3	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4028.1	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #31	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	4101.5	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #32	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	4062.7	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4094.6	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	4080.4	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4080.8	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #36	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4092.5	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #37	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	4012.7	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #38	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	4073.9	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #39	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	4036.0	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	3986.9	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #40	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	4066.4	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #41	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	4080.1	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #42	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	4040.6	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #43	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	4075.5	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #44	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	4121.0	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #45	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	4161.6	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #46	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	4123.5	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #47	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	4010.6	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #48	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	4056.8	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #49	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	4054.2	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4012.8	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #50	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	4056.6	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #51	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	4057.1	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #52	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	4129.8	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #53	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	3991.6	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #54	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	4062.6	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #55	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	4066.2	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #56	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	4020.8	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4075.6	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	4014.9	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	4000.0	Semi standard non polar	33892256
Petunidin 3-glucoside,3TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	3986.2	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	3950.7	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	3948.0	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3949.7	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4000.0	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3953.4	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3974.8	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3999.3	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	3946.6	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	3912.8	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3940.8	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3978.1	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	3954.3	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	3935.1	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3936.3	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3984.1	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3939.7	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3960.2	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3982.7	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	4011.3	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4045.4	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4044.6	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4005.4	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	3949.1	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4004.1	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #31	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4040.1	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #32	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4026.1	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4031.7	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4035.0	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4041.9	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #36	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	3953.5	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #37	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	3966.3	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #38	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	3952.3	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #39	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3964.7	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3958.4	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #40	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	3961.1	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #41	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	3925.7	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #42	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3947.0	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #43	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	3950.9	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #44	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3943.8	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #45	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3950.5	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #46	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	3949.4	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #47	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	3915.0	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #48	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3939.0	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #49	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	3939.8	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4003.6	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #50	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3936.2	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #51	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3941.7	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #52	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	4007.9	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #53	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4030.7	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #54	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4003.3	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #55	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4027.9	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #56	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	3954.9	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #57	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	3923.7	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #58	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	3943.8	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #59	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	3989.4	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	3964.8	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #60	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	4010.3	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #61	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	3982.6	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #62	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	3978.1	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #63	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	4004.3	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #64	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	3972.9	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #65	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	4105.5	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #66	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	3945.0	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #67	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	3941.3	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #68	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	4009.0	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #69	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	3999.1	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	3930.2	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #70	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	3942.4	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3958.1	Semi standard non polar	33892256
Petunidin 3-glucoside,4TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4001.0	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	3937.3	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3963.6	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	3951.8	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3960.7	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3990.9	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3938.6	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3957.3	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3980.8	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3954.7	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3976.8	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3972.0	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	3923.6	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3973.6	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	3934.2	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3945.6	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3971.5	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3925.0	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3938.7	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3962.7	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3944.2	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3965.1	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3960.5	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3933.0	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3961.6	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #31	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3999.6	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #32	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3996.3	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4009.5	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3989.2	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4011.0	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #36	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	3946.1	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #37	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	3926.2	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #38	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3937.9	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #39	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	3953.3	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3962.8	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #40	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3946.3	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #41	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3940.2	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #42	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	3950.4	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #43	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3954.9	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #44	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3935.2	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #45	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3957.3	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #46	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	3938.7	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #47	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3944.4	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #48	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3924.5	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #49	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3948.3	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	3945.1	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #50	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3994.7	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #51	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	3938.6	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #52	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	3944.5	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #53	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	3921.5	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #54	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	3992.9	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #55	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	3978.5	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #56	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	3940.4	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3938.2	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3963.3	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3935.6	Semi standard non polar	33892256
Petunidin 3-glucoside,5TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3956.2	Semi standard non polar	33892256
Petunidin 3-glucoside,1TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4637.8	Semi standard non polar	33892256
Petunidin 3-glucoside,1TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4669.8	Semi standard non polar	33892256
Petunidin 3-glucoside,1TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	4649.4	Semi standard non polar	33892256
Petunidin 3-glucoside,1TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	4635.1	Semi standard non polar	33892256
Petunidin 3-glucoside,1TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(O)=C1O	4649.6	Semi standard non polar	33892256
Petunidin 3-glucoside,1TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4665.7	Semi standard non polar	33892256
Petunidin 3-glucoside,1TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	4633.8	Semi standard non polar	33892256
Petunidin 3-glucoside,1TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	4653.6	Semi standard non polar	33892256
Petunidin 3-glucoside,2TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4688.4	Semi standard non polar	33892256
Petunidin 3-glucoside,2TBDMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4684.0	Semi standard non polar	33892256
Petunidin 3-glucoside,2TBDMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4688.0	Semi standard non polar	33892256
Petunidin 3-glucoside,2TBDMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4685.2	Semi standard non polar	33892256
Petunidin 3-glucoside,2TBDMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4707.2	Semi standard non polar	33892256
Petunidin 3-glucoside,2TBDMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	4675.5	Semi standard non polar	33892256
Petunidin 3-glucoside,2TBDMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	4666.6	Semi standard non polar	33892256
Petunidin 3-glucoside,2TBDMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	4700.6	Semi standard non polar	33892256
Petunidin 3-glucoside,2TBDMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(O)=C1O	4684.9	Semi standard non polar	33892256
Petunidin 3-glucoside,2TBDMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4714.2	Semi standard non polar	33892256
Petunidin 3-glucoside,2TBDMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	4681.5	Semi standard non polar	33892256
Petunidin 3-glucoside,2TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4676.3	Semi standard non polar	33892256
Petunidin 3-glucoside,2TBDMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	4674.4	Semi standard non polar	33892256
Petunidin 3-glucoside,2TBDMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(O)=C1O	4699.0	Semi standard non polar	33892256
Petunidin 3-glucoside,2TBDMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4713.8	Semi standard non polar	33892256
Petunidin 3-glucoside,2TBDMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(O)=C1O	4677.9	Semi standard non polar	33892256
Petunidin 3-glucoside,2TBDMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(O)=C1O	4673.6	Semi standard non polar	33892256
Petunidin 3-glucoside,2TBDMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4726.8	Semi standard non polar	33892256
Petunidin 3-glucoside,2TBDMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4694.8	Semi standard non polar	33892256
Petunidin 3-glucoside,2TBDMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4690.9	Semi standard non polar	33892256
Petunidin 3-glucoside,2TBDMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	4695.0	Semi standard non polar	33892256
Petunidin 3-glucoside,2TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4672.4	Semi standard non polar	33892256
Petunidin 3-glucoside,2TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4678.5	Semi standard non polar	33892256
Petunidin 3-glucoside,2TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4676.1	Semi standard non polar	33892256
Petunidin 3-glucoside,2TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4698.9	Semi standard non polar	33892256
Petunidin 3-glucoside,2TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4725.5	Semi standard non polar	33892256
Petunidin 3-glucoside,2TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4695.6	Semi standard non polar	33892256
Petunidin 3-glucoside,2TBDMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4682.9	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4834.7	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4769.0	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4806.9	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4729.0	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4708.0	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4743.0	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4773.2	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4720.2	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4734.8	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4783.8	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4747.7	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4768.9	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4772.2	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4795.7	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4833.5	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4764.7	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4774.8	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4767.8	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4781.1	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4740.9	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4757.3	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4748.7	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4779.3	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4763.6	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #31	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4726.3	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #32	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4704.3	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4735.7	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4722.2	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4737.1	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #36	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4747.2	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #37	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	4765.4	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #38	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	4742.1	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #39	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(O)=C1O	4719.7	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4772.9	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #40	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4745.8	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #41	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	4720.4	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #42	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(O)=C1O	4699.0	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #43	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4728.6	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #44	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(O)=C1O	4739.0	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #45	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4770.5	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #46	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4736.5	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #47	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	4782.6	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #48	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(O)=C1O	4737.0	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #49	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4747.9	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4787.9	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #50	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(O)=C1O	4715.8	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #51	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4728.7	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #52	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4748.4	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #53	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(O)=C1O	4778.9	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #54	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4760.3	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #55	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4742.7	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #56	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4785.8	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4826.4	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4742.1	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4759.4	Semi standard non polar	33892256
Petunidin 3-glucoside,3TBDMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4753.7	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 - Petunidin 3-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0c00-9202600000-bb4dcb814381854b440e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-glucoside GC-MS (3 TMS) - 70eV, Positive	splash10-056r-5200009000-2e410453c726e39598f9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Petunidin 3-glucoside LC-ESI-QTOF , negative-QTOF	splash10-02di-0179400000-8c080d5270ed5c16fe1d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Petunidin 3-glucoside LC-ESI-QTOF , positive-QTOF	splash10-014i-0019100000-5a17dc990408af3c64fe	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Petunidin 3-glucoside 35V, Positive-QTOF	splash10-014i-0009000000-dae68e5430cb57fe9051	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-glucoside 10V, Positive-QTOF	splash10-001i-0100900000-4e230c9c75d1eceddb03	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-glucoside 20V, Positive-QTOF	splash10-004i-1300900000-e28496a489aceb0b0312	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-glucoside 40V, Positive-QTOF	splash10-01ot-7902000000-fe3ed6f122197848b051	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-glucoside 10V, Negative-QTOF	splash10-004i-2300900000-95c33029acb7b38c997b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-glucoside 20V, Negative-QTOF	splash10-004i-7700900000-0cb37887a196ba53e45b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-glucoside 40V, Negative-QTOF	splash10-0596-9300000000-e40e5b54f384481a079a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-glucoside 10V, Positive-QTOF	splash10-014i-0009100000-bb6ace18d3e8492948d7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-glucoside 20V, Positive-QTOF	splash10-014i-0009300000-2f45b8c4cc2e84e428ec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-glucoside 40V, Positive-QTOF	splash10-0wmj-2759200000-4b3d72708e7d59317a96	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 33	18789665	details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 33	14705874	details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 33	16968056	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 33	18789665	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 33	14705874	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 33	16968056	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Petunidin-3-O-glucoside

METLIN ID

Not Available

PubChem Compound

443651

PDB ID

Not Available

ChEBI ID

31985

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 Petunidin 3-glucoside (HMDB0038097)

MOL for HMDB0038097 (Petunidin 3-glucoside)

3D MOL for HMDB0038097 (Petunidin 3-glucoside)

3D SDF for HMDB0038097 (Petunidin 3-glucoside)

3D-SDF for HMDB0038097 (Petunidin 3-glucoside)

PDB for HMDB0038097 (Petunidin 3-glucoside)

3D PDB for HMDB0038097 (Petunidin 3-glucoside)

SMILES for HMDB0038097 (Petunidin 3-glucoside)

INCHI for HMDB0038097 (Petunidin 3-glucoside)

Structure for HMDB0038097 (Petunidin 3-glucoside)

3D Structure for HMDB0038097 (Petunidin 3-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra