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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:22:38 UTC

Update Date

2022-03-07 02:55:37 UTC

HMDB ID

HMDB0038093

Secondary Accession Numbers

HMDB38093

Metabolite Identification

Common Name

Petunidin 3-galactoside

Description

Petunidin 3-galactoside belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Petunidin 3-galactoside is found, on average, in the highest concentration within a few different foods, such as bilberries (Vaccinium myrtillus), highbush blueberries (Vaccinium corymbosum), and lowbush blueberries (Vaccinium angustifolium). Petunidin 3-galactoside has also been detected, but not quantified in, several different foods, such as strawberries (Fragaria X ananassa), rubus (blackberry, raspberry), summer grapes (Vitis aestivalis), rabbiteye blueberries (Vaccinium virgatum), and black chokeberries (Photinia melanocarpa). This could make petunidin 3-galactoside a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Petunidin 3-galactoside.

Structure

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

Petunidin 3-O-galactoside
  Mrv1652309241722522D          

 34 37  0  0  0  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  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
   -2.1434    2.0625    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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4749    0.0000 C   0  0  0  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  0  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  0  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  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

HMDB0038093
     RDKit          3D
Petunidin 3-galactoside
 57 60  0  0  0  0  0  0  0  0999 V2000
    6.7188   -2.4449   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370   -2.4525   -0.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446   -2.3499   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387   -1.1505   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665   -1.0400    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    0.2871    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882    1.3157   -0.0158 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.9596    2.5610   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    3.5252   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396    4.8600   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    5.8524   -0.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    5.1866    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869    4.2264    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0112    4.6364    0.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232    2.8889    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    1.8742    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    0.5378    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055   -0.4419    0.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -0.3944    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797   -1.1135   -0.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964   -0.8664   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915    0.3080   -2.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7062    1.4896   -1.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861   -0.7294    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0872   -1.1883   -0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1336   -1.5806    1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8661   -1.3713    2.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239   -1.0928    1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -0.1791    2.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311   -2.1889    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9834   -3.4180    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902   -4.5755    0.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450   -3.5111   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970   -4.7524   -0.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826   -1.7796    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1756   -1.9824   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841   -3.4241   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845   -0.2594   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844    3.2178   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952    6.1675   -1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537    6.2380    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944    4.0288    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280    2.1510    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499    0.6289    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3812   -1.7664   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2469    0.4186   -2.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6307    0.0502   -3.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0757    2.2458   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7947    0.3226    0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1555   -2.1663    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1665   -2.6475    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0020   -0.4104    2.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821   -1.9604    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187    0.6918    2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647   -2.2269    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -5.4567    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -4.7892   -0.1401 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  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 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-galactoside
  Mrv1652309241722522D          

 34 37  0  0  0  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  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
   -2.1434    2.0625    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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4749    0.0000 C   0  0  0  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  0  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  0  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  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>
HMDB0038093

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1OC1OC(CO)C(O)C(O)C1O)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

> <INCHI_KEY>
CCQDWIRWKWIUKK-UHFFFAOYSA-O

> <FORMULA>
C22H23O12

> <MOLECULAR_WEIGHT>
479.4108

> <EXACT_MASS>
479.1189512

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
45.903597548169216

> <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-{[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>
202.66999999999996

> <JCHEM_REFRACTIVITY>
122.72069999999998

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038093
     RDKit          3D
Petunidin 3-galactoside
 57 60  0  0  0  0  0  0  0  0999 V2000
    6.7188   -2.4449   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370   -2.4525   -0.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446   -2.3499   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387   -1.1505   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665   -1.0400    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    0.2871    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882    1.3157   -0.0158 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.9596    2.5610   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    3.5252   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396    4.8600   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    5.8524   -0.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    5.1866    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869    4.2264    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0112    4.6364    0.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232    2.8889    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    1.8742    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    0.5378    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055   -0.4419    0.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -0.3944    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797   -1.1135   -0.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964   -0.8664   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915    0.3080   -2.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7062    1.4896   -1.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861   -0.7294    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0872   -1.1883   -0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1336   -1.5806    1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8661   -1.3713    2.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239   -1.0928    1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -0.1791    2.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311   -2.1889    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9834   -3.4180    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902   -4.5755    0.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450   -3.5111   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970   -4.7524   -0.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826   -1.7796    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1756   -1.9824   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841   -3.4241   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845   -0.2594   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844    3.2178   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952    6.1675   -1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537    6.2380    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944    4.0288    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280    2.1510    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499    0.6289    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3812   -1.7664   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2469    0.4186   -2.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6307    0.0502   -3.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0757    2.2458   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7947    0.3226    0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1555   -2.1663    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1665   -2.6475    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0020   -0.4104    2.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821   -1.9604    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187    0.6918    2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647   -2.2269    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -5.4567    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -4.7892   -0.1401 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  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 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-galactoside                         
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    HMDB0038093
HETATM    1  C1  UNL     1       6.719  -2.445  -0.213  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.437  -2.453  -0.154  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.145  -2.350  -0.094  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.439  -1.151  -0.058  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.066  -1.040   0.006  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.482   0.287   0.034  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.288   1.316  -0.016  1.00  0.00           O1+
HETATM    8  C6  UNL     1       1.960   2.561  -0.002  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.956   3.525  -0.062  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.640   4.860  -0.050  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.629   5.852  -0.110  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.309   5.187   0.024  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.287   4.226   0.085  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.011   4.636   0.157  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.623   2.889   0.072  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.292   1.874   0.128  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.132   0.538   0.109  1.00  0.00           C  
HETATM   18  O5  UNL     1      -0.806  -0.442   0.166  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.188  -0.394   0.247  1.00  0.00           C  
HETATM   20  O6  UNL     1      -2.680  -1.113  -0.849  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.996  -0.866  -1.141  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.191   0.308  -2.064  1.00  0.00           C  
HETATM   23  O7  UNL     1      -3.706   1.490  -1.560  1.00  0.00           O  
HETATM   24  C17 UNL     1      -4.786  -0.729   0.150  1.00  0.00           C  
HETATM   25  O8  UNL     1      -6.087  -1.188  -0.038  1.00  0.00           O  
HETATM   26  C18 UNL     1      -4.134  -1.581   1.246  1.00  0.00           C  
HETATM   27  O9  UNL     1      -4.866  -1.371   2.409  1.00  0.00           O  
HETATM   28  C19 UNL     1      -2.724  -1.093   1.490  1.00  0.00           C  
HETATM   29  O10 UNL     1      -2.771  -0.179   2.540  1.00  0.00           O  
HETATM   30  C20 UNL     1       1.331  -2.189   0.037  1.00  0.00           C  
HETATM   31  C21 UNL     1       1.983  -3.418   0.004  1.00  0.00           C  
HETATM   32  O11 UNL     1       1.190  -4.575   0.037  1.00  0.00           O  
HETATM   33  C22 UNL     1       3.345  -3.511  -0.060  1.00  0.00           C  
HETATM   34  O12 UNL     1       3.997  -4.752  -0.094  1.00  0.00           O  
HETATM   35  H1  UNL     1       7.183  -1.780   0.595  1.00  0.00           H  
HETATM   36  H2  UNL     1       7.176  -1.982  -1.160  1.00  0.00           H  
HETATM   37  H3  UNL     1       7.284  -3.424  -0.140  1.00  0.00           H  
HETATM   38  H4  UNL     1       4.084  -0.259  -0.086  1.00  0.00           H  
HETATM   39  H5  UNL     1       3.984   3.218  -0.119  1.00  0.00           H  
HETATM   40  H6  UNL     1       3.895   6.167  -1.056  1.00  0.00           H  
HETATM   41  H7  UNL     1       1.054   6.238   0.034  1.00  0.00           H  
HETATM   42  H8  UNL     1      -1.794   4.029   0.204  1.00  0.00           H  
HETATM   43  H9  UNL     1      -1.328   2.151   0.185  1.00  0.00           H  
HETATM   44  H10 UNL     1      -2.550   0.629   0.274  1.00  0.00           H  
HETATM   45  H11 UNL     1      -4.381  -1.766  -1.704  1.00  0.00           H  
HETATM   46  H12 UNL     1      -5.247   0.419  -2.380  1.00  0.00           H  
HETATM   47  H13 UNL     1      -3.631   0.050  -3.002  1.00  0.00           H  
HETATM   48  H14 UNL     1      -4.076   2.246  -2.079  1.00  0.00           H  
HETATM   49  H15 UNL     1      -4.795   0.323   0.479  1.00  0.00           H  
HETATM   50  H16 UNL     1      -6.155  -2.166   0.128  1.00  0.00           H  
HETATM   51  H17 UNL     1      -4.167  -2.648   0.962  1.00  0.00           H  
HETATM   52  H18 UNL     1      -5.002  -0.410   2.574  1.00  0.00           H  
HETATM   53  H19 UNL     1      -2.082  -1.960   1.757  1.00  0.00           H  
HETATM   54  H20 UNL     1      -3.119   0.692   2.198  1.00  0.00           H  
HETATM   55  H21 UNL     1       0.265  -2.227   0.086  1.00  0.00           H  
HETATM   56  H22 UNL     1       1.678  -5.457   0.013  1.00  0.00           H  
HETATM   57  H23 UNL     1       5.004  -4.789  -0.140  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

HMDB0038093
     RDKit          3D
Petunidin 3-galactoside
 57 60  0  0  0  0  0  0  0  0999 V2000
    6.7188   -2.4449   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370   -2.4525   -0.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446   -2.3499   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387   -1.1505   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665   -1.0400    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    0.2871    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882    1.3157   -0.0158 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.9596    2.5610   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    3.5252   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396    4.8600   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    5.8524   -0.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    5.1866    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869    4.2264    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0112    4.6364    0.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232    2.8889    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    1.8742    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    0.5378    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055   -0.4419    0.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -0.3944    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797   -1.1135   -0.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964   -0.8664   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915    0.3080   -2.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7062    1.4896   -1.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861   -0.7294    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0872   -1.1883   -0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1336   -1.5806    1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8661   -1.3713    2.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239   -1.0928    1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -0.1791    2.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311   -2.1889    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9834   -3.4180    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902   -4.5755    0.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450   -3.5111   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970   -4.7524   -0.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826   -1.7796    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1756   -1.9824   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841   -3.4241   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845   -0.2594   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844    3.2178   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952    6.1675   -1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537    6.2380    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944    4.0288    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280    2.1510    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499    0.6289    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3812   -1.7664   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2469    0.4186   -2.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6307    0.0502   -3.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0757    2.2458   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7947    0.3226    0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1555   -2.1663    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1665   -2.6475    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0020   -0.4104    2.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821   -1.9604    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187    0.6918    2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647   -2.2269    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -5.4567    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -4.7892   -0.1401 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  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 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-galactopyranoside	HMDB

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

CAS Registry Number

28500-02-9

SMILES

COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1OC1OC(CO)C(O)C(O)C1O)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

InChI Key

CCQDWIRWKWIUKK-UHFFFAOYSA-O

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 14705874)

Cellular substructure

Extracellular (HMDB: HMDB0038093)
Cytoplasm (HMDB: HMDB0038093)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038093)

Source

Exogenous

Exogenous (HMDB: HMDB0038093)

Food

Food (HMDB: HMDB0038093)

Fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Blackcurrant (FooDB: FOOD00155)
Lingonberry (FooDB: FOOD00194)
Strawberry (FooDB: FOOD00083)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Red raspberry (FooDB: FOOD00162)
Black crowberry (FooDB: FOOD00075)
Black chokeberry (FooDB: FOOD00136)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Canada blueberry (FooDB: FOOD00211)
Summer grape (FooDB: FOOD00227)
Rabbiteye blueberry (FooDB: FOOD00898)

Drupe

Sweet cherry (FooDB: FOOD00145)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038093)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038093)

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	0.64 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	45.9 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
DeepCCS	[M+H]+	201.514	30932474
DeepCCS	[M-H]-	199.119	30932474
DeepCCS	[M-2H]-	232.003	30932474
DeepCCS	[M+Na]+	207.427	30932474
AllCCS	[M+H]+	209.0	32859911
AllCCS	[M+H-H2O]+	206.8	32859911
AllCCS	[M+NH4]+	211.1	32859911
AllCCS	[M+Na]+	211.7	32859911
AllCCS	[M-H]-	207.8	32859911
AllCCS	[M+Na-2H]-	208.4	32859911
AllCCS	[M+HCOO]-	209.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Petunidin 3-galactoside	COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1OC1OC(CO)C(O)C(O)C1O)C(O)=CC(O)=C2	6506.9	Standard polar	33892256
Petunidin 3-galactoside	COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1OC1OC(CO)C(O)C(O)C1O)C(O)=CC(O)=C2	4640.1	Standard non polar	33892256
Petunidin 3-galactoside	COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1OC1OC(CO)C(O)C(O)C1O)C(O)=CC(O)=C2	4671.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Petunidin 3-galactoside,1TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4492.1	Semi standard non polar	33892256
Petunidin 3-galactoside,1TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4569.1	Semi standard non polar	33892256
Petunidin 3-galactoside,1TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	4531.3	Semi standard non polar	33892256
Petunidin 3-galactoside,1TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	4553.4	Semi standard non polar	33892256
Petunidin 3-galactoside,1TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4548.9	Semi standard non polar	33892256
Petunidin 3-galactoside,1TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4560.2	Semi standard non polar	33892256
Petunidin 3-galactoside,1TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	4581.4	Semi standard non polar	33892256
Petunidin 3-galactoside,1TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	4605.2	Semi standard non polar	33892256
Petunidin 3-galactoside,2TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4380.7	Semi standard non polar	33892256
Petunidin 3-galactoside,2TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4428.1	Semi standard non polar	33892256
Petunidin 3-galactoside,2TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4412.1	Semi standard non polar	33892256
Petunidin 3-galactoside,2TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4387.5	Semi standard non polar	33892256
Petunidin 3-galactoside,2TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4430.6	Semi standard non polar	33892256
Petunidin 3-galactoside,2TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	4396.6	Semi standard non polar	33892256
Petunidin 3-galactoside,2TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	4404.6	Semi standard non polar	33892256
Petunidin 3-galactoside,2TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	4406.6	Semi standard non polar	33892256
Petunidin 3-galactoside,2TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4395.3	Semi standard non polar	33892256
Petunidin 3-galactoside,2TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4424.5	Semi standard non polar	33892256
Petunidin 3-galactoside,2TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	4383.3	Semi standard non polar	33892256
Petunidin 3-galactoside,2TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4385.3	Semi standard non polar	33892256
Petunidin 3-galactoside,2TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	4392.1	Semi standard non polar	33892256
Petunidin 3-galactoside,2TMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4392.7	Semi standard non polar	33892256
Petunidin 3-galactoside,2TMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4396.0	Semi standard non polar	33892256
Petunidin 3-galactoside,2TMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4343.7	Semi standard non polar	33892256
Petunidin 3-galactoside,2TMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4362.4	Semi standard non polar	33892256
Petunidin 3-galactoside,2TMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4420.5	Semi standard non polar	33892256
Petunidin 3-galactoside,2TMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4391.6	Semi standard non polar	33892256
Petunidin 3-galactoside,2TMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4404.1	Semi standard non polar	33892256
Petunidin 3-galactoside,2TMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	4376.5	Semi standard non polar	33892256
Petunidin 3-galactoside,2TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4376.6	Semi standard non polar	33892256
Petunidin 3-galactoside,2TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4362.1	Semi standard non polar	33892256
Petunidin 3-galactoside,2TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4344.4	Semi standard non polar	33892256
Petunidin 3-galactoside,2TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4380.7	Semi standard non polar	33892256
Petunidin 3-galactoside,2TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4395.2	Semi standard non polar	33892256
Petunidin 3-galactoside,2TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4422.6	Semi standard non polar	33892256
Petunidin 3-galactoside,2TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4434.1	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4135.4	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4169.6	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4208.5	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4217.3	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4183.9	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4231.8	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4224.0	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4188.0	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4213.5	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4226.2	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4209.8	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4165.1	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4194.6	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4237.6	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4168.2	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4190.0	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4175.3	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4124.6	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4186.9	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4193.0	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4182.8	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4127.0	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4156.9	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4191.1	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #31	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4243.2	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #32	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4210.5	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4261.8	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4212.7	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4239.0	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #36	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4233.7	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #37	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	4160.2	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #38	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	4207.3	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #39	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4169.1	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4106.4	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #40	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4223.6	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #41	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	4211.2	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #42	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4179.4	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #43	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4230.9	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #44	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4249.8	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #45	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4320.2	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #46	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4270.2	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #47	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	4156.5	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #48	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4187.7	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #49	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4212.2	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4166.6	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #50	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4191.2	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #51	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4216.5	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #52	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4287.9	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #53	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4108.6	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #54	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4210.3	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #55	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4212.5	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #56	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4167.3	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4214.2	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4164.9	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4161.8	Semi standard non polar	33892256
Petunidin 3-galactoside,3TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4104.8	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4004.3	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4042.2	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4063.2	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4098.7	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4053.7	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4056.4	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4110.1	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4053.2	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4005.1	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4072.5	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4068.2	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4023.4	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4025.7	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4049.1	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4078.0	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4038.1	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4032.1	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4090.5	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4127.5	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4177.7	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4144.8	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4140.9	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4003.2	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4102.4	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #31	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4162.6	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #32	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4140.7	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4122.7	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4147.4	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4137.8	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #36	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4023.3	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #37	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4039.8	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #38	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4016.9	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #39	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4032.5	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4021.8	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #40	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4068.6	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #41	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4025.4	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #42	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4087.4	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #43	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4044.6	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #44	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4064.7	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #45	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4054.3	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #46	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4059.7	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #47	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4012.5	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #48	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4079.3	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #49	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4029.3	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4068.5	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #50	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4051.2	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #51	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4039.1	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #52	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4133.8	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #53	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4180.4	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #54	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4143.4	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #55	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4143.3	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #56	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	4043.9	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #57	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4011.3	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #58	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4064.5	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #59	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4102.7	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4068.0	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #60	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4152.5	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #61	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4113.7	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #62	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4088.8	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #63	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4143.4	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #64	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4101.3	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #65	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4244.5	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #66	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4028.8	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #67	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4047.8	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #68	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4125.0	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #69	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4111.0	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4022.3	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #70	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4040.7	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4083.8	Semi standard non polar	33892256
Petunidin 3-galactoside,4TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4086.2	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	3968.7	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4003.6	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4015.3	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4054.8	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4040.2	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4028.6	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4017.9	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4054.1	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4033.3	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4037.0	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4052.3	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	3975.6	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4043.9	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	3994.2	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4033.8	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4012.8	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4006.1	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3991.4	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4030.9	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4012.1	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4015.6	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4032.6	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3974.8	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4023.0	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #31	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4128.6	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #32	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4089.2	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4123.7	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4095.4	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4108.3	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #36	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	3988.1	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #37	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	3992.9	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #38	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3986.8	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #39	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	3975.8	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3984.0	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #40	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3991.5	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #41	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3976.7	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #42	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4019.2	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #43	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4050.8	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #44	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4026.7	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #45	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4026.3	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #46	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4000.7	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #47	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4031.3	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #48	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4006.8	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #49	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4005.4	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	3956.8	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #50	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4130.9	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #51	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	3987.1	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #52	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4023.2	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #53	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	3997.6	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #54	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4109.5	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #55	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4087.6	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #56	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4003.1	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3974.1	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4007.9	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3959.6	Semi standard non polar	33892256
Petunidin 3-galactoside,5TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3983.6	Semi standard non polar	33892256
Petunidin 3-galactoside,1TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4795.2	Semi standard non polar	33892256
Petunidin 3-galactoside,1TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4840.2	Semi standard non polar	33892256
Petunidin 3-galactoside,1TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	4824.7	Semi standard non polar	33892256
Petunidin 3-galactoside,1TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	4849.8	Semi standard non polar	33892256
Petunidin 3-galactoside,1TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4842.5	Semi standard non polar	33892256
Petunidin 3-galactoside,1TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4855.4	Semi standard non polar	33892256
Petunidin 3-galactoside,1TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	4825.1	Semi standard non polar	33892256
Petunidin 3-galactoside,1TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	4852.8	Semi standard non polar	33892256
Petunidin 3-galactoside,2TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4896.9	Semi standard non polar	33892256
Petunidin 3-galactoside,2TBDMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4923.8	Semi standard non polar	33892256
Petunidin 3-galactoside,2TBDMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4904.0	Semi standard non polar	33892256
Petunidin 3-galactoside,2TBDMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4889.4	Semi standard non polar	33892256
Petunidin 3-galactoside,2TBDMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4918.4	Semi standard non polar	33892256
Petunidin 3-galactoside,2TBDMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	4896.6	Semi standard non polar	33892256
Petunidin 3-galactoside,2TBDMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	4886.1	Semi standard non polar	33892256
Petunidin 3-galactoside,2TBDMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	4907.1	Semi standard non polar	33892256
Petunidin 3-galactoside,2TBDMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4913.1	Semi standard non polar	33892256
Petunidin 3-galactoside,2TBDMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4926.4	Semi standard non polar	33892256
Petunidin 3-galactoside,2TBDMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	4884.4	Semi standard non polar	33892256
Petunidin 3-galactoside,2TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4879.3	Semi standard non polar	33892256
Petunidin 3-galactoside,2TBDMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	4868.4	Semi standard non polar	33892256
Petunidin 3-galactoside,2TBDMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4898.4	Semi standard non polar	33892256
Petunidin 3-galactoside,2TBDMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4924.4	Semi standard non polar	33892256
Petunidin 3-galactoside,2TBDMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4868.4	Semi standard non polar	33892256
Petunidin 3-galactoside,2TBDMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4852.5	Semi standard non polar	33892256
Petunidin 3-galactoside,2TBDMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4936.9	Semi standard non polar	33892256
Petunidin 3-galactoside,2TBDMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4893.7	Semi standard non polar	33892256
Petunidin 3-galactoside,2TBDMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4875.5	Semi standard non polar	33892256
Petunidin 3-galactoside,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=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	4893.8	Semi standard non polar	33892256
Petunidin 3-galactoside,2TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4883.5	Semi standard non polar	33892256
Petunidin 3-galactoside,2TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4867.3	Semi standard non polar	33892256
Petunidin 3-galactoside,2TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4851.0	Semi standard non polar	33892256
Petunidin 3-galactoside,2TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4877.1	Semi standard non polar	33892256
Petunidin 3-galactoside,2TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4902.6	Semi standard non polar	33892256
Petunidin 3-galactoside,2TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4924.3	Semi standard non polar	33892256
Petunidin 3-galactoside,2TBDMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4910.0	Semi standard non polar	33892256
Petunidin 3-galactoside,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=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4939.1	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4897.3	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4966.9	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4897.6	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4888.7	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4913.6	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4941.5	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4867.3	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4900.0	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4920.6	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4897.8	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4912.1	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4902.1	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4932.3	Semi standard non polar	33892256
Petunidin 3-galactoside,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=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4953.0	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4922.9	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4906.5	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4880.5	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4914.3	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4912.5	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4898.4	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4872.6	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4898.8	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4907.2	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #31	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4915.7	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #32	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4900.9	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4933.7	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4879.0	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4913.4	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #36	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4916.7	Semi standard non polar	33892256
Petunidin 3-galactoside,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=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	4906.8	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #38	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	4897.2	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #39	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4885.7	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4874.1	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #40	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4914.8	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #41	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	4886.1	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #42	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4876.5	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #43	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4906.5	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #44	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4934.4	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #45	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4987.6	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #46	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4950.7	Semi standard non polar	33892256
Petunidin 3-galactoside,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=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	4908.8	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #48	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4878.1	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #49	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4913.2	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4905.5	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #50	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4864.0	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #51	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4897.7	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #52	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4954.9	Semi standard non polar	33892256
Petunidin 3-galactoside,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=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4887.6	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #54	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4917.8	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #55	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4901.5	Semi standard non polar	33892256
Petunidin 3-galactoside,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=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4914.1	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4983.6	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4897.4	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4889.3	Semi standard non polar	33892256
Petunidin 3-galactoside,3TBDMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4867.4	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-galactoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0c00-9202600000-3fa1956074bf945ecb4e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-galactoside GC-MS (3 TMS) - 70eV, Positive	splash10-056r-6200009000-24f5869aa9cb1c19e781	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-galactoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-galactoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-galactoside 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-galactoside 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-galactoside 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-galactoside 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-galactoside 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-galactoside 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-galactoside 10V, Positive-QTOF	splash10-014i-0009100000-bb6ace18d3e8492948d7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-galactoside 20V, Positive-QTOF	splash10-014i-0009300000-2f45b8c4cc2e84e428ec	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-galactoside 40V, Positive-QTOF	splash10-0wmj-2759200000-4b3d72708e7d59317a96	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 31	14705874	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 31	21987074	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 31	16968056	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

FDB017313

KNApSAcK ID

C00006721

Chemspider ID

11312532

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14311149

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Enzymes

Enzyme Details

1. Catechol O-methyltransferase

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

Reactions

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

Enzyme Details

2. UDP-glucuronosyltransferase 1-1

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

Reactions

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

Enzyme Details

3. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

Petunidin 3-galactoside → {[3,4,5-trihydroxy-6-({7-hydroxy-2-[3-hydroxy-5-methoxy-4-(sulfooxy)phenyl]-5-oxo-5H-chromen-3-yl}oxy)oxan-2-yl]methyl}oxidanium	details

Showing metabocard for Petunidin 3-galactoside (HMDB0038093)

MOL for HMDB0038093 (Petunidin 3-galactoside)

3D MOL for HMDB0038093 (Petunidin 3-galactoside)

3D SDF for HMDB0038093 (Petunidin 3-galactoside)

3D-SDF for HMDB0038093 (Petunidin 3-galactoside)

PDB for HMDB0038093 (Petunidin 3-galactoside)

3D PDB for HMDB0038093 (Petunidin 3-galactoside)

SMILES for HMDB0038093 (Petunidin 3-galactoside)

INCHI for HMDB0038093 (Petunidin 3-galactoside)

Structure for HMDB0038093 (Petunidin 3-galactoside)

3D Structure for HMDB0038093 (Petunidin 3-galactoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions