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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-04-03 14:10:33 UTC

Update Date

2021-09-14 15:42:50 UTC

HMDB ID

HMDB0013689

Secondary Accession Numbers

HMDB13689

Metabolite Identification

Common Name

Peonidin-3-glucoside

Description

Peonidin-3-glucoside, also known as oxycoccicyanin, 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. Peonidin-3-glucoside exists in all eukaryotes, ranging from yeast to plants to humans. Peonidin-3-glucoside is found, on average, in the highest concentration within a few different foods, such as bilberries (Vaccinium myrtillus), lingonberries (Vaccinium vitis-idaea), and american cranberries (Vaccinium macrocarpon) and in a lower concentration in summer grapes (Vitis aestivalis), lowbush blueberries (Vaccinium angustifolium), and gooseberries (Ribes uva-crispa). Peonidin-3-glucoside has also been detected, but not quantified in, several different foods, such as millets (Panicum miliaceum), cereals and cereal products, common buckwheats (Fagopyrum esculentum), annual wild rice (Zizania aquatica), and ryes (Secale cereale). This could make peonidin-3-glucoside a potential biomarker for the consumption of these foods. Peonidin-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 small amount of articles have been published on Peonidin-3-glucoside.

Structure

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

Peonidin 3-O-glucoside
  Mrv1652303102016532D          

 33 36  0  0  1  0            999 V2000
   -1.4289    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   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
   -1.4289    0.8250    0.0000 C   0  0  0  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
   -1.4289    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  3  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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2374    0.0000 C   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
    2.8579   -2.4749    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
    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  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -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
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  1  0  0  0
M  CHG  1  11   1
M  END

HMDB0013689
     RDKit          3D
Peonidin-3-glucoside
 56 59  0  0  0  0  0  0  0  0999 V2000
    5.3541    0.1351   -3.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4903   -0.9492   -3.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3067   -1.1356   -2.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9145   -0.2808   -1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376   -0.4390   -0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121    0.4912    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969    1.3464    0.4138 O   0  0  0  0  0  3  0  0  0  0  0  0
    2.3024    2.2477    1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274    3.1194    1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327    4.0819    2.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913    4.9385    2.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735    4.1966    3.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    3.3430    3.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304    3.4565    3.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303    2.3920    2.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224    1.5085    1.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194    0.5427    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866   -0.2801    0.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653   -0.4719    0.9583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3256   -1.7567    1.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943   -2.5215    0.5649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4754   -3.1264   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638   -3.9382   -1.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4361   -1.8784    0.0633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5683   -2.5804    0.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4562   -0.4429    0.6178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4888    0.2187   -0.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459    0.1466    0.1119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1357    1.5312    0.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791   -1.5292   -1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795   -2.4000   -2.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411   -2.2282   -3.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -3.0930   -4.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3747   -0.0672   -3.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4722    0.3001   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9910    1.0494   -3.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.5739   -1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629    3.0678    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3077    5.8088    2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    4.9591    4.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658    2.9406    3.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    1.5616    2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376    0.1105    1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5450   -3.4178    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -2.3422   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962   -3.7277   -0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256   -3.4309   -2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3812   -1.7408   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4166   -3.1433    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5532   -0.4472    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3291   -0.2977   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843   -0.1806   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3639    1.7216    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -1.7233   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317   -3.2532   -2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -2.9663   -4.5868 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  2  0
 32 33  1  0
 32  3  1  0
 17  6  1  0
 28 19  1  0
 15  8  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 16 42  1  0
 19 43  1  1
 21 44  1  1
 22 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  6
 25 49  1  0
 26 50  1  1
 27 51  1  0
 28 52  1  6
 29 53  1  0
 30 54  1  0
 31 55  1  0
 33 56  1  0
M  CHG  1   7   1
M  END

Peonidin 3-O-glucoside
  Mrv1652303102016532D          

 33 36  0  0  1  0            999 V2000
   -1.4289    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   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
   -1.4289    0.8250    0.0000 C   0  0  0  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
   -1.4289    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  3  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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2374    0.0000 C   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
    2.8579   -2.4749    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
    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  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -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
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  1  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_ID>
HMDB0013689

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1

> <INCHI_KEY>
ZZWPMFROUHHAKY-OUUKCGNVSA-O

> <FORMULA>
C22H23O11

> <MOLECULAR_WEIGHT>
463.4114

> <EXACT_MASS>
463.124036578

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.0481163055062

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.41869999999999963

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.538794373972953

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.395525209261993

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

> <JCHEM_POLAR_SURFACE_AREA>
182.43999999999997

> <JCHEM_REFRACTIVITY>
120.7398

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013689
     RDKit          3D
Peonidin-3-glucoside
 56 59  0  0  0  0  0  0  0  0999 V2000
    5.3541    0.1351   -3.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4903   -0.9492   -3.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3067   -1.1356   -2.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9145   -0.2808   -1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376   -0.4390   -0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121    0.4912    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969    1.3464    0.4138 O   0  0  0  0  0  3  0  0  0  0  0  0
    2.3024    2.2477    1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274    3.1194    1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327    4.0819    2.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913    4.9385    2.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735    4.1966    3.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    3.3430    3.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304    3.4565    3.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303    2.3920    2.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224    1.5085    1.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194    0.5427    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866   -0.2801    0.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653   -0.4719    0.9583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3256   -1.7567    1.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943   -2.5215    0.5649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4754   -3.1264   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638   -3.9382   -1.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4361   -1.8784    0.0633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5683   -2.5804    0.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4562   -0.4429    0.6178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4888    0.2187   -0.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459    0.1466    0.1119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1357    1.5312    0.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791   -1.5292   -1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795   -2.4000   -2.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411   -2.2282   -3.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -3.0930   -4.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3747   -0.0672   -3.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4722    0.3001   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9910    1.0494   -3.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.5739   -1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629    3.0678    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3077    5.8088    2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    4.9591    4.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658    2.9406    3.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    1.5616    2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376    0.1105    1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5450   -3.4178    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -2.3422   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962   -3.7277   -0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256   -3.4309   -2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3812   -1.7408   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4166   -3.1433    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5532   -0.4472    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3291   -0.2977   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843   -0.1806   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3639    1.7216    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -1.7233   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317   -3.2532   -2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -2.9663   -4.5868 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  2  0
 32 33  1  0
 32  3  1  0
 17  6  1  0
 28 19  1  0
 15  8  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 16 42  1  0
 19 43  1  1
 21 44  1  1
 22 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  6
 25 49  1  0
 26 50  1  1
 27 51  1  0
 28 52  1  6
 29 53  1  0
 30 54  1  0
 31 55  1  0
 33 56  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Peonidin 3-O-glucoside                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+1
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    3                                                       
CONECT   10    8   11   21                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   12   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   10   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   23   33                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0013689
HETATM    1  C1  UNL     1       5.354   0.135  -3.153  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.490  -0.949  -3.419  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.307  -1.136  -2.708  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.915  -0.281  -1.705  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.738  -0.439  -0.976  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.412   0.491   0.100  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.397   1.346   0.414  1.00  0.00           O1+
HETATM    8  C6  UNL     1       2.302   2.248   1.342  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.327   3.119   1.653  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.233   4.082   2.642  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.291   4.938   2.918  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.073   4.197   3.364  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.032   3.343   3.081  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.130   3.457   3.806  1.00  0.00           O  
HETATM   15  C11 UNL     1       1.130   2.392   2.101  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.122   1.509   1.769  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.219   0.543   0.776  1.00  0.00           C  
HETATM   18  O5  UNL     1      -0.787  -0.280   0.494  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.065  -0.472   0.958  1.00  0.00           C  
HETATM   20  O6  UNL     1      -2.326  -1.757   1.243  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.194  -2.521   0.565  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.475  -3.126  -0.653  1.00  0.00           C  
HETATM   23  O7  UNL     1      -3.364  -3.938  -1.368  1.00  0.00           O  
HETATM   24  C17 UNL     1      -4.436  -1.878   0.063  1.00  0.00           C  
HETATM   25  O8  UNL     1      -5.568  -2.580   0.382  1.00  0.00           O  
HETATM   26  C18 UNL     1      -4.456  -0.443   0.618  1.00  0.00           C  
HETATM   27  O9  UNL     1      -5.489   0.219  -0.050  1.00  0.00           O  
HETATM   28  C19 UNL     1      -3.146   0.147   0.112  1.00  0.00           C  
HETATM   29  O10 UNL     1      -3.136   1.531   0.258  1.00  0.00           O  
HETATM   30  C20 UNL     1       0.979  -1.529  -1.335  1.00  0.00           C  
HETATM   31  C21 UNL     1       1.379  -2.400  -2.358  1.00  0.00           C  
HETATM   32  C22 UNL     1       2.541  -2.228  -3.064  1.00  0.00           C  
HETATM   33  O11 UNL     1       2.929  -3.093  -4.072  1.00  0.00           O  
HETATM   34  H1  UNL     1       6.375  -0.067  -3.568  1.00  0.00           H  
HETATM   35  H2  UNL     1       5.472   0.300  -2.082  1.00  0.00           H  
HETATM   36  H3  UNL     1       4.991   1.049  -3.708  1.00  0.00           H  
HETATM   37  H4  UNL     1       3.556   0.574  -1.460  1.00  0.00           H  
HETATM   38  H5  UNL     1       4.263   3.068   1.111  1.00  0.00           H  
HETATM   39  H6  UNL     1       4.308   5.809   2.392  1.00  0.00           H  
HETATM   40  H7  UNL     1       2.004   4.959   4.147  1.00  0.00           H  
HETATM   41  H8  UNL     1      -0.966   2.941   3.746  1.00  0.00           H  
HETATM   42  H9  UNL     1      -0.800   1.562   2.308  1.00  0.00           H  
HETATM   43  H10 UNL     1      -2.138   0.110   1.937  1.00  0.00           H  
HETATM   44  H11 UNL     1      -3.545  -3.418   1.169  1.00  0.00           H  
HETATM   45  H12 UNL     1      -2.153  -2.342  -1.361  1.00  0.00           H  
HETATM   46  H13 UNL     1      -1.596  -3.728  -0.352  1.00  0.00           H  
HETATM   47  H14 UNL     1      -3.826  -3.431  -2.074  1.00  0.00           H  
HETATM   48  H15 UNL     1      -4.381  -1.741  -1.050  1.00  0.00           H  
HETATM   49  H16 UNL     1      -5.417  -3.143   1.172  1.00  0.00           H  
HETATM   50  H17 UNL     1      -4.553  -0.447   1.702  1.00  0.00           H  
HETATM   51  H18 UNL     1      -6.329  -0.298  -0.078  1.00  0.00           H  
HETATM   52  H19 UNL     1      -3.084  -0.181  -0.955  1.00  0.00           H  
HETATM   53  H20 UNL     1      -3.364   1.722   1.198  1.00  0.00           H  
HETATM   54  H21 UNL     1       0.064  -1.723  -0.809  1.00  0.00           H  
HETATM   55  H22 UNL     1       0.732  -3.253  -2.598  1.00  0.00           H  
HETATM   56  H23 UNL     1       3.787  -2.966  -4.587  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4   32
CONECT    4    5   37
CONECT    5    6   30   30
CONECT    6    7    7   17
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   38
CONECT   10   11   12   12
CONECT   11   39
CONECT   12   13   40
CONECT   13   14   15   15
CONECT   14   41
CONECT   15   16
CONECT   16   17   17   42
CONECT   17   18
CONECT   18   19
CONECT   19   20   28   43
CONECT   20   21
CONECT   21   22   24   44
CONECT   22   23   45   46
CONECT   23   47
CONECT   24   25   26   48
CONECT   25   49
CONECT   26   27   28   50
CONECT   27   51
CONECT   28   29   52
CONECT   29   53
CONECT   30   31   54
CONECT   31   32   32   55
CONECT   32   33
CONECT   33   56
END

HMDB0013689
     RDKit          3D
Peonidin-3-glucoside
 56 59  0  0  0  0  0  0  0  0999 V2000
    5.3541    0.1351   -3.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4903   -0.9492   -3.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3067   -1.1356   -2.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9145   -0.2808   -1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376   -0.4390   -0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121    0.4912    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969    1.3464    0.4138 O   0  0  0  0  0  3  0  0  0  0  0  0
    2.3024    2.2477    1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274    3.1194    1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327    4.0819    2.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913    4.9385    2.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735    4.1966    3.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    3.3430    3.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304    3.4565    3.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303    2.3920    2.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224    1.5085    1.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194    0.5427    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866   -0.2801    0.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653   -0.4719    0.9583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3256   -1.7567    1.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943   -2.5215    0.5649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4754   -3.1264   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638   -3.9382   -1.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4361   -1.8784    0.0633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5683   -2.5804    0.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4562   -0.4429    0.6178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4888    0.2187   -0.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459    0.1466    0.1119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1357    1.5312    0.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791   -1.5292   -1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795   -2.4000   -2.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411   -2.2282   -3.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -3.0930   -4.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3747   -0.0672   -3.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4722    0.3001   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9910    1.0494   -3.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.5739   -1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629    3.0678    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3077    5.8088    2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    4.9591    4.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658    2.9406    3.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    1.5616    2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376    0.1105    1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5450   -3.4178    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -2.3422   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962   -3.7277   -0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256   -3.4309   -2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3812   -1.7408   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4166   -3.1433    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5532   -0.4472    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3291   -0.2977   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843   -0.1806   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3639    1.7216    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -1.7233   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317   -3.2532   -2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -2.9663   -4.5868 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  2  0
 32 33  1  0
 32  3  1  0
 17  6  1  0
 28 19  1  0
 15  8  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 16 42  1  0
 19 43  1  1
 21 44  1  1
 22 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  6
 25 49  1  0
 26 50  1  1
 27 51  1  0
 28 52  1  6
 29 53  1  0
 30 54  1  0
 31 55  1  0
 33 56  1  0
M  CHG  1   7   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3'-O-Methylcyanidin 3-O-beta-D-glucoside	ChEBI
Oxycoccicyanin	ChEBI
Peonidin 3-O-glucoside	ChEBI
3'-O-Methylcyanidin 3-O-b-D-glucoside	Generator
3'-O-Methylcyanidin 3-O-β-D-glucoside	Generator
Peonidin 3-O-beta-D-glucoside	ChEBI
Peonidin 3-O-b-D-glucoside	Generator
Peonidin 3-O-β-D-glucoside	Generator
Peonidin 3-glucoside	MeSH, HMDB
Peonidin-3-glucoside	ChEBI
Peonidin-3-O-glucoside	MeSH

Chemical Formula

C₂₂H₂₃O₁₁

Average Molecular Weight

463.4114

Monoisotopic Molecular Weight

463.124036578

IUPAC Name

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

Traditional Name

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

CAS Registry Number

68795-37-9

SMILES

COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

beta-D-glucoside (CHEBI:74793 )
monosaccharide derivative (CHEBI:74793 )
anthocyanin cation (CHEBI:74793 )

Ontology

Not Available

Physical Properties

State

Solid

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	0.42 g/L	ALOGPS
logP	1.18	ALOGPS
logP	0.42	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	6.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	182.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	120.74 m³·mol⁻¹	ChemAxon
Polarizability	45.05 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]+	205.744	31661259
DarkChem	[M-H]-	201.62	31661259
DeepCCS	[M+H]+	193.426	30932474
DeepCCS	[M-H]-	191.601	30932474
DeepCCS	[M-2H]-	224.843	30932474
DeepCCS	[M+Na]+	199.111	30932474
AllCCS	[M+H]+	207.2	32859911
AllCCS	[M+H-H2O]+	204.9	32859911
AllCCS	[M+NH4]+	209.4	32859911
AllCCS	[M+Na]+	210.0	32859911
AllCCS	[M-H]-	205.2	32859911
AllCCS	[M+Na-2H]-	205.8	32859911
AllCCS	[M+HCOO]-	206.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Peonidin-3-glucoside	COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	6048.5	Standard polar	33892256
Peonidin-3-glucoside	COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4437.9	Standard non polar	33892256
Peonidin-3-glucoside	COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4441.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Peonidin-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=C1O[Si](C)(C)C	4231.6	Semi standard non polar	33892256
Peonidin-3-glucoside,1TMS,isomer #2	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=C1O	4225.4	Semi standard non polar	33892256
Peonidin-3-glucoside,1TMS,isomer #3	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=C1O	4201.5	Semi standard non polar	33892256
Peonidin-3-glucoside,1TMS,isomer #4	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=C1O	4177.4	Semi standard non polar	33892256
Peonidin-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[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	4191.7	Semi standard non polar	33892256
Peonidin-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[Si](C)(C)C)[C@H]2O)=CC=C1O	4198.5	Semi standard non polar	33892256
Peonidin-3-glucoside,1TMS,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[Si](C)(C)C)=CC=C1O	4218.5	Semi standard non polar	33892256
Peonidin-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=C1O[Si](C)(C)C	4066.9	Semi standard non polar	33892256
Peonidin-3-glucoside,2TMS,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)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	3987.4	Semi standard non polar	33892256
Peonidin-3-glucoside,2TMS,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)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4015.5	Semi standard non polar	33892256
Peonidin-3-glucoside,2TMS,isomer #12	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=C1O	4004.4	Semi standard non polar	33892256
Peonidin-3-glucoside,2TMS,isomer #13	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=C1O	4002.7	Semi standard non polar	33892256
Peonidin-3-glucoside,2TMS,isomer #14	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=C1O	3989.6	Semi standard non polar	33892256
Peonidin-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)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	4017.4	Semi standard non polar	33892256
Peonidin-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=C1O	4051.2	Semi standard non polar	33892256
Peonidin-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=C1O	4033.8	Semi standard non polar	33892256
Peonidin-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=C1O	4054.4	Semi standard non polar	33892256
Peonidin-3-glucoside,2TMS,isomer #19	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=C1O	4032.0	Semi standard non polar	33892256
Peonidin-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=C1O[Si](C)(C)C	4072.2	Semi standard non polar	33892256
Peonidin-3-glucoside,2TMS,isomer #20	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=C1O	4035.9	Semi standard non polar	33892256
Peonidin-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)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	4054.0	Semi standard non polar	33892256
Peonidin-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=C1O[Si](C)(C)C	4066.5	Semi standard non polar	33892256
Peonidin-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=C1O[Si](C)(C)C	4071.3	Semi standard non polar	33892256
Peonidin-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=C1O[Si](C)(C)C	4067.5	Semi standard non polar	33892256
Peonidin-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=C1O[Si](C)(C)C	4095.2	Semi standard non polar	33892256
Peonidin-3-glucoside,2TMS,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)[C@H](O)[C@H]2O)=CC=C1O	4036.3	Semi standard non polar	33892256
Peonidin-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[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4004.0	Semi standard non polar	33892256
Peonidin-3-glucoside,2TMS,isomer #9	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=C1O	4003.0	Semi standard non polar	33892256
Peonidin-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=C1O[Si](C)(C)C	3938.9	Semi standard non polar	33892256
Peonidin-3-glucoside,3TMS,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[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	3978.8	Semi standard non polar	33892256
Peonidin-3-glucoside,3TMS,isomer #11	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=C1O[Si](C)(C)C	3944.8	Semi standard non polar	33892256
Peonidin-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)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3975.6	Semi standard non polar	33892256
Peonidin-3-glucoside,3TMS,isomer #13	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=C1O[Si](C)(C)C	3966.3	Semi standard non polar	33892256
Peonidin-3-glucoside,3TMS,isomer #14	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=C1O[Si](C)(C)C	3966.7	Semi standard non polar	33892256
Peonidin-3-glucoside,3TMS,isomer #15	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=C1O[Si](C)(C)C	3979.8	Semi standard non polar	33892256
Peonidin-3-glucoside,3TMS,isomer #16	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=C1O	3872.4	Semi standard non polar	33892256
Peonidin-3-glucoside,3TMS,isomer #17	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=C1O	3892.2	Semi standard non polar	33892256
Peonidin-3-glucoside,3TMS,isomer #18	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=C1O	3883.6	Semi standard non polar	33892256
Peonidin-3-glucoside,3TMS,isomer #19	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=C1O	3900.6	Semi standard non polar	33892256
Peonidin-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=C1O[Si](C)(C)C	3903.0	Semi standard non polar	33892256
Peonidin-3-glucoside,3TMS,isomer #20	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=C1O	3879.3	Semi standard non polar	33892256
Peonidin-3-glucoside,3TMS,isomer #21	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=C1O	3841.3	Semi standard non polar	33892256
Peonidin-3-glucoside,3TMS,isomer #22	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=C1O	3863.0	Semi standard non polar	33892256
Peonidin-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)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	3867.2	Semi standard non polar	33892256
Peonidin-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[Si](C)(C)C)=CC=C1O	3862.4	Semi standard non polar	33892256
Peonidin-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[Si](C)(C)C)=CC=C1O	3871.8	Semi standard non polar	33892256
Peonidin-3-glucoside,3TMS,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[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	3874.6	Semi standard non polar	33892256
Peonidin-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[Si](C)(C)C)[C@H]2O)=CC=C1O	3835.2	Semi standard non polar	33892256
Peonidin-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[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	3863.0	Semi standard non polar	33892256
Peonidin-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[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	3859.9	Semi standard non polar	33892256
Peonidin-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=C1O[Si](C)(C)C	3913.4	Semi standard non polar	33892256
Peonidin-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[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	3857.4	Semi standard non polar	33892256
Peonidin-3-glucoside,3TMS,isomer #31	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=C1O	3866.0	Semi standard non polar	33892256
Peonidin-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[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	3932.8	Semi standard non polar	33892256
Peonidin-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[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	3959.3	Semi standard non polar	33892256
Peonidin-3-glucoside,3TMS,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=C1O	3929.2	Semi standard non polar	33892256
Peonidin-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[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	3951.1	Semi standard non polar	33892256
Peonidin-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=C1O[Si](C)(C)C	3891.6	Semi standard non polar	33892256
Peonidin-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=C1O[Si](C)(C)C	3918.7	Semi standard non polar	33892256
Peonidin-3-glucoside,3TMS,isomer #6	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=C1O[Si](C)(C)C	3896.1	Semi standard non polar	33892256
Peonidin-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)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	3906.2	Semi standard non polar	33892256
Peonidin-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)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	3887.2	Semi standard non polar	33892256
Peonidin-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)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3911.3	Semi standard non polar	33892256
Peonidin-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=C1O[Si](C)(C)C	3852.1	Semi standard non polar	33892256
Peonidin-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)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3862.2	Semi standard non polar	33892256
Peonidin-3-glucoside,4TMS,isomer #11	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=C1O[Si](C)(C)C	3852.3	Semi standard non polar	33892256
Peonidin-3-glucoside,4TMS,isomer #12	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=C1O[Si](C)(C)C	3821.4	Semi standard non polar	33892256
Peonidin-3-glucoside,4TMS,isomer #13	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=C1O[Si](C)(C)C	3841.1	Semi standard non polar	33892256
Peonidin-3-glucoside,4TMS,isomer #14	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=C1O[Si](C)(C)C	3847.6	Semi standard non polar	33892256
Peonidin-3-glucoside,4TMS,isomer #15	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=C1O[Si](C)(C)C	3844.9	Semi standard non polar	33892256
Peonidin-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)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3848.9	Semi standard non polar	33892256
Peonidin-3-glucoside,4TMS,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[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	3915.0	Semi standard non polar	33892256
Peonidin-3-glucoside,4TMS,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[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3934.6	Semi standard non polar	33892256
Peonidin-3-glucoside,4TMS,isomer #19	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=C1O[Si](C)(C)C	3906.4	Semi standard non polar	33892256
Peonidin-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=C1O[Si](C)(C)C	3862.2	Semi standard non polar	33892256
Peonidin-3-glucoside,4TMS,isomer #20	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=C1O[Si](C)(C)C	3937.1	Semi standard non polar	33892256
Peonidin-3-glucoside,4TMS,isomer #21	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=C1O	3832.1	Semi standard non polar	33892256
Peonidin-3-glucoside,4TMS,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[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	3816.2	Semi standard non polar	33892256
Peonidin-3-glucoside,4TMS,isomer #23	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=C1O	3827.3	Semi standard non polar	33892256
Peonidin-3-glucoside,4TMS,isomer #24	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=C1O	3848.4	Semi standard non polar	33892256
Peonidin-3-glucoside,4TMS,isomer #25	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=C1O	3840.3	Semi standard non polar	33892256
Peonidin-3-glucoside,4TMS,isomer #26	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=C1O	3836.4	Semi standard non polar	33892256
Peonidin-3-glucoside,4TMS,isomer #27	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=C1O	3828.3	Semi standard non polar	33892256
Peonidin-3-glucoside,4TMS,isomer #28	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=C1O	3836.4	Semi standard non polar	33892256
Peonidin-3-glucoside,4TMS,isomer #29	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=C1O	3817.3	Semi standard non polar	33892256
Peonidin-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=C1O[Si](C)(C)C	3853.5	Semi standard non polar	33892256
Peonidin-3-glucoside,4TMS,isomer #30	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=C1O	3856.0	Semi standard non polar	33892256
Peonidin-3-glucoside,4TMS,isomer #31	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=C1O	3814.0	Semi standard non polar	33892256
Peonidin-3-glucoside,4TMS,isomer #32	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=C1O	3825.0	Semi standard non polar	33892256
Peonidin-3-glucoside,4TMS,isomer #33	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=C1O	3804.9	Semi standard non polar	33892256
Peonidin-3-glucoside,4TMS,isomer #34	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=C1O	3840.2	Semi standard non polar	33892256
Peonidin-3-glucoside,4TMS,isomer #35	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=C1O	3920.0	Semi standard non polar	33892256
Peonidin-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=C1O[Si](C)(C)C	3866.6	Semi standard non polar	33892256
Peonidin-3-glucoside,4TMS,isomer #5	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=C1O[Si](C)(C)C	3866.8	Semi standard non polar	33892256
Peonidin-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)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	3837.9	Semi standard non polar	33892256
Peonidin-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)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3856.3	Semi standard non polar	33892256
Peonidin-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)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	3861.5	Semi standard non polar	33892256
Peonidin-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)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3857.5	Semi standard non polar	33892256
Peonidin-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=C1O[Si](C)(C)C	3842.9	Semi standard non polar	33892256
Peonidin-3-glucoside,5TMS,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[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3871.9	Semi standard non polar	33892256
Peonidin-3-glucoside,5TMS,isomer #11	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=C1O[Si](C)(C)C	3847.8	Semi standard non polar	33892256
Peonidin-3-glucoside,5TMS,isomer #12	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=C1O[Si](C)(C)C	3850.6	Semi standard non polar	33892256
Peonidin-3-glucoside,5TMS,isomer #13	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=C1O[Si](C)(C)C	3835.1	Semi standard non polar	33892256
Peonidin-3-glucoside,5TMS,isomer #14	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=C1O[Si](C)(C)C	3863.1	Semi standard non polar	33892256
Peonidin-3-glucoside,5TMS,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[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3919.4	Semi standard non polar	33892256
Peonidin-3-glucoside,5TMS,isomer #16	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=C1O	3828.1	Semi standard non polar	33892256
Peonidin-3-glucoside,5TMS,isomer #17	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=C1O	3829.3	Semi standard non polar	33892256
Peonidin-3-glucoside,5TMS,isomer #18	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=C1O	3810.7	Semi standard non polar	33892256
Peonidin-3-glucoside,5TMS,isomer #19	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=C1O	3835.6	Semi standard non polar	33892256
Peonidin-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=C1O[Si](C)(C)C	3829.2	Semi standard non polar	33892256
Peonidin-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[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=C1O	3857.8	Semi standard non polar	33892256
Peonidin-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[Si](C)(C)C)=CC=C1O	3843.9	Semi standard non polar	33892256
Peonidin-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=C1O[Si](C)(C)C	3834.9	Semi standard non polar	33892256
Peonidin-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)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	3855.9	Semi standard non polar	33892256
Peonidin-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)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3845.4	Semi standard non polar	33892256
Peonidin-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)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3843.2	Semi standard non polar	33892256
Peonidin-3-glucoside,5TMS,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[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	3862.9	Semi standard non polar	33892256
Peonidin-3-glucoside,5TMS,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[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3865.5	Semi standard non polar	33892256
Peonidin-3-glucoside,5TMS,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[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3848.3	Semi standard non polar	33892256
Peonidin-3-glucoside,6TMS,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[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	3860.8	Semi standard non polar	33892256
Peonidin-3-glucoside,6TMS,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[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3852.9	Semi standard non polar	33892256
Peonidin-3-glucoside,6TMS,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[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3843.6	Semi standard non polar	33892256
Peonidin-3-glucoside,6TMS,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[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3864.3	Semi standard non polar	33892256
Peonidin-3-glucoside,6TMS,isomer #5	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=C1O[Si](C)(C)C	3894.7	Semi standard non polar	33892256
Peonidin-3-glucoside,6TMS,isomer #6	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=C1O[Si](C)(C)C	3882.1	Semi standard non polar	33892256
Peonidin-3-glucoside,6TMS,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[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=C1O	3843.4	Semi standard non polar	33892256
Peonidin-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=C1O[Si](C)(C)C(C)(C)C	4508.0	Semi standard non polar	33892256
Peonidin-3-glucoside,1TBDMS,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)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4469.4	Semi standard non polar	33892256
Peonidin-3-glucoside,1TBDMS,isomer #3	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=C1O	4448.4	Semi standard non polar	33892256
Peonidin-3-glucoside,1TBDMS,isomer #4	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=C1O	4468.9	Semi standard non polar	33892256
Peonidin-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[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	4459.6	Semi standard non polar	33892256
Peonidin-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[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O	4463.0	Semi standard non polar	33892256
Peonidin-3-glucoside,1TBDMS,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[Si](C)(C)C(C)(C)C)=CC=C1O	4482.7	Semi standard non polar	33892256
Peonidin-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=C1O[Si](C)(C)C(C)(C)C	4582.5	Semi standard non polar	33892256
Peonidin-3-glucoside,2TBDMS,isomer #10	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=C1O	4533.0	Semi standard non polar	33892256
Peonidin-3-glucoside,2TBDMS,isomer #11	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=C1O	4549.8	Semi standard non polar	33892256
Peonidin-3-glucoside,2TBDMS,isomer #12	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=C1O	4508.8	Semi standard non polar	33892256
Peonidin-3-glucoside,2TBDMS,isomer #13	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=C1O	4518.8	Semi standard non polar	33892256
Peonidin-3-glucoside,2TBDMS,isomer #14	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=C1O	4513.4	Semi standard non polar	33892256
Peonidin-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)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	4526.5	Semi standard non polar	33892256
Peonidin-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=C1O	4523.4	Semi standard non polar	33892256
Peonidin-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=C1O	4504.6	Semi standard non polar	33892256
Peonidin-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=C1O	4530.9	Semi standard non polar	33892256
Peonidin-3-glucoside,2TBDMS,isomer #19	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=C1O	4511.4	Semi standard non polar	33892256
Peonidin-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=C1O[Si](C)(C)C(C)(C)C	4561.8	Semi standard non polar	33892256
Peonidin-3-glucoside,2TBDMS,isomer #20	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=C1O	4527.6	Semi standard non polar	33892256
Peonidin-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)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	4541.0	Semi standard non polar	33892256
Peonidin-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=C1O[Si](C)(C)C(C)(C)C	4557.9	Semi standard non polar	33892256
Peonidin-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=C1O[Si](C)(C)C(C)(C)C	4564.7	Semi standard non polar	33892256
Peonidin-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=C1O[Si](C)(C)C(C)(C)C	4557.0	Semi standard non polar	33892256
Peonidin-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=C1O[Si](C)(C)C(C)(C)C	4579.9	Semi standard non polar	33892256
Peonidin-3-glucoside,2TBDMS,isomer #7	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=C1O	4581.0	Semi standard non polar	33892256
Peonidin-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[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	4534.6	Semi standard non polar	33892256
Peonidin-3-glucoside,2TBDMS,isomer #9	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=C1O	4542.1	Semi standard non polar	33892256
Peonidin-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=C1O[Si](C)(C)C(C)(C)C	4729.3	Semi standard non polar	33892256
Peonidin-3-glucoside,3TBDMS,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[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	4624.1	Semi standard non polar	33892256
Peonidin-3-glucoside,3TBDMS,isomer #11	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=C1O[Si](C)(C)C(C)(C)C	4604.1	Semi standard non polar	33892256
Peonidin-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)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4630.9	Semi standard non polar	33892256
Peonidin-3-glucoside,3TBDMS,isomer #13	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=C1O[Si](C)(C)C(C)(C)C	4618.8	Semi standard non polar	33892256
Peonidin-3-glucoside,3TBDMS,isomer #14	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=C1O[Si](C)(C)C(C)(C)C	4633.2	Semi standard non polar	33892256
Peonidin-3-glucoside,3TBDMS,isomer #15	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=C1O[Si](C)(C)C(C)(C)C	4645.4	Semi standard non polar	33892256
Peonidin-3-glucoside,3TBDMS,isomer #16	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=C1O	4676.4	Semi standard non polar	33892256
Peonidin-3-glucoside,3TBDMS,isomer #17	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=C1O	4702.4	Semi standard non polar	33892256
Peonidin-3-glucoside,3TBDMS,isomer #18	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=C1O	4687.2	Semi standard non polar	33892256
Peonidin-3-glucoside,3TBDMS,isomer #19	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=C1O	4702.6	Semi standard non polar	33892256
Peonidin-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=C1O[Si](C)(C)C(C)(C)C	4664.6	Semi standard non polar	33892256
Peonidin-3-glucoside,3TBDMS,isomer #20	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=C1O	4618.2	Semi standard non polar	33892256
Peonidin-3-glucoside,3TBDMS,isomer #21	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=C1O	4594.9	Semi standard non polar	33892256
Peonidin-3-glucoside,3TBDMS,isomer #22	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=C1O	4622.2	Semi standard non polar	33892256
Peonidin-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)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O	4609.8	Semi standard non polar	33892256
Peonidin-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[Si](C)(C)C(C)(C)C)=CC=C1O	4621.8	Semi standard non polar	33892256
Peonidin-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[Si](C)(C)C(C)(C)C)=CC=C1O	4627.6	Semi standard non polar	33892256
Peonidin-3-glucoside,3TBDMS,isomer #26	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=C1O	4589.1	Semi standard non polar	33892256
Peonidin-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[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O	4568.2	Semi standard non polar	33892256
Peonidin-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[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	4595.2	Semi standard non polar	33892256
Peonidin-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[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O	4584.2	Semi standard non polar	33892256
Peonidin-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=C1O[Si](C)(C)C(C)(C)C	4677.2	Semi standard non polar	33892256
Peonidin-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[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	4597.8	Semi standard non polar	33892256
Peonidin-3-glucoside,3TBDMS,isomer #31	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=C1O	4605.5	Semi standard non polar	33892256
Peonidin-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[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O	4573.7	Semi standard non polar	33892256
Peonidin-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[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	4601.5	Semi standard non polar	33892256
Peonidin-3-glucoside,3TBDMS,isomer #34	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=C1O	4568.0	Semi standard non polar	33892256
Peonidin-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[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	4594.3	Semi standard non polar	33892256
Peonidin-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=C1O[Si](C)(C)C(C)(C)C	4666.0	Semi standard non polar	33892256
Peonidin-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=C1O[Si](C)(C)C(C)(C)C	4683.1	Semi standard non polar	33892256
Peonidin-3-glucoside,3TBDMS,isomer #6	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=C1O[Si](C)(C)C(C)(C)C	4635.2	Semi standard non polar	33892256
Peonidin-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)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	4650.5	Semi standard non polar	33892256
Peonidin-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)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	4640.6	Semi standard non polar	33892256
Peonidin-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)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4659.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin-3-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-9203500000-46d99ce5e8628cbe9157	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin-3-glucoside GC-MS (3 TMS) - 70eV, Positive	splash10-03di-2331029000-917c43b617d07d6f073b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin-3-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin-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 - Peonidin-3-glucoside LC-ESI-QTOF , negative-QTOF	splash10-0002-0090100000-0807279ecd58dbe38f4e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Peonidin-3-glucoside LC-ESI-QTOF , positive-QTOF	splash10-0udi-0039100000-cbeb7a2ec27315d1575a	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin-3-glucoside 10V, Positive-QTOF	splash10-03di-0100900000-c6004bf80dd72ad2bd7b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin-3-glucoside 20V, Positive-QTOF	splash10-03di-1300900000-cfe5d43e5a5ed6973d3f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin-3-glucoside 40V, Positive-QTOF	splash10-01ot-8911000000-c56dc49b6c675b18b7bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin-3-glucoside 10V, Negative-QTOF	splash10-03di-2300900000-9e7364bc1ea3ed714e5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin-3-glucoside 20V, Negative-QTOF	splash10-03di-6700900000-759ae58a8bfcf0669b11	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin-3-glucoside 40V, Negative-QTOF	splash10-0596-9300000000-c97a6a71b4c020768f6b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin-3-glucoside 10V, Positive-QTOF	splash10-0udi-0019000000-484bf4d661bc90952ec8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin-3-glucoside 20V, Positive-QTOF	splash10-0udi-0039200000-2f06e38c2f05d59c8b3b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin-3-glucoside 40V, Positive-QTOF	splash10-0w2d-6195100000-e9b66b1890c40defd541	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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 743	18789665	details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 743	16190623	details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 743	16861803	details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 743	21987074	details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 743	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 743	18789665	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 743	16190623	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 743	16861803	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 743	21987074	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 743	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

FDB017308

KNApSAcK ID

Not Available

Chemspider ID

391786

KEGG Compound ID

C12141

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Peonidin-3-O-glucoside

METLIN ID

Not Available

PubChem Compound

443654

PDB ID

Not Available

ChEBI ID

74793

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

Wu X, Cao G, Prior RL: Absorption and metabolism of anthocyanins in elderly women after consumption of elderberry or blueberry. J Nutr. 2002 Jul;132(7):1865-71. [PubMed:12097661 ]

Showing metabocard for Peonidin-3-glucoside (HMDB0013689)

MOL for HMDB0013689 (Peonidin-3-glucoside)

3D MOL for HMDB0013689 (Peonidin-3-glucoside)

3D SDF for HMDB0013689 (Peonidin-3-glucoside)

3D-SDF for HMDB0013689 (Peonidin-3-glucoside)

PDB for HMDB0013689 (Peonidin-3-glucoside)

3D PDB for HMDB0013689 (Peonidin-3-glucoside)

SMILES for HMDB0013689 (Peonidin-3-glucoside)

INCHI for HMDB0013689 (Peonidin-3-glucoside)

Structure for HMDB0013689 (Peonidin-3-glucoside)

3D Structure for HMDB0013689 (Peonidin-3-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra