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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:33:50 UTC

Update Date

2021-09-24 03:33:50 UTC

HMDB ID

HMDB0303650

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Peonidin 3-galactoside

Description

Peonidin 3-galactoside is a member of the class of compounds known as anthocyanidin-3-o-glycosides. Anthocyanidin-3-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Peonidin 3-galactoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Peonidin 3-galactoside can be found in a number of food items such as mango, red raspberry, rubus (blackberry, raspberry), and bilberry, which makes peonidin 3-galactoside a potential biomarker for the consumption of these food products.

Structure

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

Peonidin 3-O-galactoside
  Mrv1652309241722242D          

 38 41  0  0  1  0            999 V2000
   -2.1434   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  3  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 C   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
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 H   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   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 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
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 21 29  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  6  0  0  0
 30 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  1  0  0  0
 33 36  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  6  0  0  0
M  CHG  1  19   1
M  END

HMDB0303650
     RDKit          3D
Peonidin 3-galactoside
 56 59  0  0  0  0  0  0  0  0999 V2000
   -5.0661   -3.5070    1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4607   -3.9055    0.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298   -3.1749   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184   -2.0307    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742   -1.3107   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   -0.0874    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915    0.5301    0.9835 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.1726    1.6514    1.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407    2.2708    2.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008    3.4628    3.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    4.0667    3.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804    4.0766    2.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108    3.4692    2.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    4.0538    2.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    2.2614    1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    1.6596    0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055    0.4258    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158   -0.0238   -0.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344   -0.4724   -1.2517 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9032   -0.7689   -0.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1309   -0.3730   -0.8178 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1760   -0.7723    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634   -2.1425    0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353    1.1274   -1.0177 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7158    1.8017    0.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509    1.4100   -2.2034 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6321    2.6639   -2.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    0.3099   -2.4658 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8498   -0.5881   -3.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -1.7808   -1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733   -2.9448   -2.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -3.6569   -1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786   -4.8102   -2.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961   -2.4152    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4876   -3.9366    2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0717   -3.9688    1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3316   -1.6635    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070    1.7912    2.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075    4.7280    3.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289    5.0038    3.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435    4.9238    2.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740    2.1488    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6168   -1.5099   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4715   -0.8283   -1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359   -0.2966    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1828   -0.4579   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395   -2.6640   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955    1.4843   -1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    1.1468    0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9690    1.5443   -3.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901    2.8188   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508    0.6621   -2.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -1.5174   -3.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868   -1.2614   -2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139   -3.2652   -3.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215   -5.3584   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  5 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32  3  1  0
 17  6  1  0
 28 19  1  0
 15  8  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 16 42  1  0
 19 43  1  6
 21 44  1  6
 22 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  6
 25 49  1  0
 26 50  1  6
 27 51  1  0
 28 52  1  6
 29 53  1  0
 30 54  1  0
 31 55  1  0
 33 56  1  0
M  CHG  1   7   1
M  END

Peonidin 3-O-galactoside
  Mrv1652309241722242D          

 38 41  0  0  1  0            999 V2000
   -2.1434   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  3  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 C   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
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 H   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   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 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
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 21 29  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  6  0  0  0
 30 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  1  0  0  0
 33 36  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  6  0  0  0
M  CHG  1  19   1
M  END
> <DATABASE_ID>
HMDB0303650

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
ZZWPMFROUHHAKY-VRRLNDPFSA-O

> <FORMULA>
C22H23O11

> <MOLECULAR_WEIGHT>
463.4114

> <EXACT_MASS>
463.124036578

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.0781479682185

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.41869999999999963

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.538794373972953

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.395525209261993

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

> <JCHEM_POLAR_SURFACE_AREA>
182.43999999999997

> <JCHEM_REFRACTIVITY>
120.7398

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303650
     RDKit          3D
Peonidin 3-galactoside
 56 59  0  0  0  0  0  0  0  0999 V2000
   -5.0661   -3.5070    1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4607   -3.9055    0.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298   -3.1749   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184   -2.0307    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742   -1.3107   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   -0.0874    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915    0.5301    0.9835 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.1726    1.6514    1.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407    2.2708    2.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008    3.4628    3.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    4.0667    3.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804    4.0766    2.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108    3.4692    2.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    4.0538    2.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    2.2614    1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    1.6596    0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055    0.4258    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158   -0.0238   -0.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344   -0.4724   -1.2517 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9032   -0.7689   -0.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1309   -0.3730   -0.8178 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1760   -0.7723    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634   -2.1425    0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353    1.1274   -1.0177 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7158    1.8017    0.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509    1.4100   -2.2034 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6321    2.6639   -2.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    0.3099   -2.4658 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8498   -0.5881   -3.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -1.7808   -1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733   -2.9448   -2.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -3.6569   -1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786   -4.8102   -2.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961   -2.4152    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4876   -3.9366    2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0717   -3.9688    1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3316   -1.6635    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070    1.7912    2.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075    4.7280    3.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289    5.0038    3.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435    4.9238    2.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740    2.1488    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6168   -1.5099   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4715   -0.8283   -1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359   -0.2966    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1828   -0.4579   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395   -2.6640   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955    1.4843   -1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    1.1468    0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9690    1.5443   -3.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901    2.8188   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508    0.6621   -2.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -1.5174   -3.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868   -1.2614   -2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139   -3.2652   -3.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215   -5.3584   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  5 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32  3  1  0
 17  6  1  0
 28 19  1  0
 15  8  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 16 42  1  0
 19 43  1  6
 21 44  1  6
 22 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  6
 25 49  1  0
 26 50  1  6
 27 51  1  0
 28 52  1  6
 29 53  1  0
 30 54  1  0
 31 55  1  0
 33 56  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 24-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Peonidin 3-O-galactoside                          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-17         0                                  
HETATM    1  H   UNK     0      -4.001  -8.470   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      -1.334  -3.850   0.000  0.00  0.00           H+0
HETATM    8  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   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  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+1
HETATM   20  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0       0.000  -6.160   0.000  0.00  0.00           H+0
HETATM   32  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0      -1.334  -8.470   0.000  0.00  0.00           H+0
HETATM   35  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0      -2.667  -6.160   0.000  0.00  0.00           H+0
HETATM   38  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5   36                                             
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8   30                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   11   18                                                  
CONECT   18   17                                                            
CONECT   19   12   20                                                       
CONECT   20   19    9   21                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   21                                                       
CONECT   30    6   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33    2   37   38                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0303650
HETATM    1  C1  UNL     1      -5.066  -3.507   1.389  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.461  -3.906   0.187  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.430  -3.175  -0.364  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.918  -2.031   0.192  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.874  -1.311  -0.388  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.468  -0.087   0.233  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.392   0.530   0.983  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -2.173   1.651   1.613  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.141   2.271   2.382  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.901   3.463   3.047  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.896   4.067   3.817  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.680   4.077   2.965  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.711   3.469   2.203  1.00  0.00           C  
HETATM   14  O4  UNL     1       0.544   4.054   2.089  1.00  0.00           O  
HETATM   15  C11 UNL     1      -0.943   2.261   1.525  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.003   1.660   0.778  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.205   0.426   0.076  1.00  0.00           C  
HETATM   18  O5  UNL     1       0.816  -0.024  -0.589  1.00  0.00           O  
HETATM   19  C14 UNL     1       1.834  -0.472  -1.252  1.00  0.00           C  
HETATM   20  O6  UNL     1       2.903  -0.769  -0.381  1.00  0.00           O  
HETATM   21  C15 UNL     1       4.131  -0.373  -0.818  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.176  -0.772   0.215  1.00  0.00           C  
HETATM   23  O7  UNL     1       5.163  -2.143   0.387  1.00  0.00           O  
HETATM   24  C17 UNL     1       4.135   1.127  -1.018  1.00  0.00           C  
HETATM   25  O8  UNL     1       3.716   1.802   0.125  1.00  0.00           O  
HETATM   26  C18 UNL     1       3.251   1.410  -2.203  1.00  0.00           C  
HETATM   27  O9  UNL     1       2.632   2.664  -2.099  1.00  0.00           O  
HETATM   28  C19 UNL     1       2.296   0.310  -2.466  1.00  0.00           C  
HETATM   29  O10 UNL     1       2.850  -0.588  -3.369  1.00  0.00           O  
HETATM   30  C20 UNL     1      -1.358  -1.781  -1.554  1.00  0.00           C  
HETATM   31  C21 UNL     1      -1.873  -2.945  -2.124  1.00  0.00           C  
HETATM   32  C22 UNL     1      -2.899  -3.657  -1.558  1.00  0.00           C  
HETATM   33  O11 UNL     1      -3.379  -4.810  -2.161  1.00  0.00           O  
HETATM   34  H1  UNL     1      -5.196  -2.415   1.483  1.00  0.00           H  
HETATM   35  H2  UNL     1      -4.488  -3.937   2.245  1.00  0.00           H  
HETATM   36  H3  UNL     1      -6.072  -3.969   1.436  1.00  0.00           H  
HETATM   37  H4  UNL     1      -3.332  -1.663   1.113  1.00  0.00           H  
HETATM   38  H5  UNL     1      -4.107   1.791   2.451  1.00  0.00           H  
HETATM   39  H6  UNL     1      -4.507   4.728   3.349  1.00  0.00           H  
HETATM   40  H7  UNL     1      -1.529   5.004   3.496  1.00  0.00           H  
HETATM   41  H8  UNL     1       0.743   4.924   2.564  1.00  0.00           H  
HETATM   42  H9  UNL     1       0.974   2.149   0.715  1.00  0.00           H  
HETATM   43  H10 UNL     1       1.617  -1.510  -1.686  1.00  0.00           H  
HETATM   44  H11 UNL     1       4.472  -0.828  -1.774  1.00  0.00           H  
HETATM   45  H12 UNL     1       4.936  -0.297   1.177  1.00  0.00           H  
HETATM   46  H13 UNL     1       6.183  -0.458  -0.086  1.00  0.00           H  
HETATM   47  H14 UNL     1       5.240  -2.664  -0.439  1.00  0.00           H  
HETATM   48  H15 UNL     1       5.196   1.484  -1.188  1.00  0.00           H  
HETATM   49  H16 UNL     1       3.197   1.147   0.669  1.00  0.00           H  
HETATM   50  H17 UNL     1       3.969   1.544  -3.071  1.00  0.00           H  
HETATM   51  H18 UNL     1       2.290   2.819  -1.181  1.00  0.00           H  
HETATM   52  H19 UNL     1       1.351   0.662  -2.953  1.00  0.00           H  
HETATM   53  H20 UNL     1       2.502  -1.517  -3.248  1.00  0.00           H  
HETATM   54  H21 UNL     1      -0.587  -1.261  -2.096  1.00  0.00           H  
HETATM   55  H22 UNL     1      -1.414  -3.265  -3.055  1.00  0.00           H  
HETATM   56  H23 UNL     1      -4.122  -5.358  -1.785  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4   32
CONECT    4    5   37
CONECT    5    6   30   30
CONECT    6    7    7   17
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   38
CONECT   10   11   12   12
CONECT   11   39
CONECT   12   13   40
CONECT   13   14   15   15
CONECT   14   41
CONECT   15   16
CONECT   16   17   17   42
CONECT   17   18
CONECT   18   19
CONECT   19   20   28   43
CONECT   20   21
CONECT   21   22   24   44
CONECT   22   23   45   46
CONECT   23   47
CONECT   24   25   26   48
CONECT   25   49
CONECT   26   27   28   50
CONECT   27   51
CONECT   28   29   52
CONECT   29   53
CONECT   30   31   54
CONECT   31   32   32   55
CONECT   32   33
CONECT   33   56
END

HMDB0303650
     RDKit          3D
Peonidin 3-galactoside
 56 59  0  0  0  0  0  0  0  0999 V2000
   -5.0661   -3.5070    1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4607   -3.9055    0.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298   -3.1749   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184   -2.0307    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742   -1.3107   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   -0.0874    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915    0.5301    0.9835 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.1726    1.6514    1.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407    2.2708    2.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008    3.4628    3.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    4.0667    3.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804    4.0766    2.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108    3.4692    2.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    4.0538    2.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    2.2614    1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    1.6596    0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055    0.4258    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158   -0.0238   -0.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344   -0.4724   -1.2517 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9032   -0.7689   -0.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1309   -0.3730   -0.8178 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1760   -0.7723    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634   -2.1425    0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353    1.1274   -1.0177 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7158    1.8017    0.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509    1.4100   -2.2034 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6321    2.6639   -2.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    0.3099   -2.4658 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8498   -0.5881   -3.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -1.7808   -1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733   -2.9448   -2.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -3.6569   -1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786   -4.8102   -2.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961   -2.4152    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4876   -3.9366    2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0717   -3.9688    1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3316   -1.6635    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070    1.7912    2.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075    4.7280    3.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289    5.0038    3.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435    4.9238    2.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740    2.1488    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6168   -1.5099   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4715   -0.8283   -1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359   -0.2966    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1828   -0.4579   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395   -2.6640   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955    1.4843   -1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    1.1468    0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9690    1.5443   -3.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901    2.8188   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508    0.6621   -2.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -1.5174   -3.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868   -1.2614   -2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139   -3.2652   -3.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215   -5.3584   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  5 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32  3  1  0
 17  6  1  0
 28 19  1  0
 15  8  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 16 42  1  0
 19 43  1  6
 21 44  1  6
 22 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  6
 25 49  1  0
 26 50  1  6
 27 51  1  0
 28 52  1  6
 29 53  1  0
 30 54  1  0
 31 55  1  0
 33 56  1  0
M  CHG  1   7   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₃O₁₁

Average Molecular Weight

463.4114

Monoisotopic Molecular Weight

463.124036578

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

ZZWPMFROUHHAKY-VRRLNDPFSA-O

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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)

Tropical fruit

Mango (FooDB: FOOD00106)

Pome

Pear (FooDB: FOOD00152)

Drupe

Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)

Process

Not Available

Role

Not Available

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
logP	1.18	ALOGPS
logP	0.42	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	6.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	182.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	120.74 m³·mol⁻¹	ChemAxon
Polarizability	45.08 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
AllCCS	[M+H]+	206.547	32859911
AllCCS	[M+H-H2O]+	204.266	32859911
AllCCS	[M+Na]+	209.237	32859911
AllCCS	[M+NH4]+	208.64	32859911
AllCCS	[M-H]-	205.441	32859911
AllCCS	[M+Na-2H]-	205.993	32859911
AllCCS	[M+HCOO]-	206.754	32859911
DeepCCS	[M+H]+	199.065	30932474
DeepCCS	[M-H]-	196.669	30932474
DeepCCS	[M-2H]-	229.784	30932474
DeepCCS	[M+Na]+	205.296	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-galactoside 10V, Positive-QTOF	splash10-03di-0100900000-c6004bf80dd72ad2bd7b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-galactoside 20V, Positive-QTOF	splash10-03di-1300900000-cfe5d43e5a5ed6973d3f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-galactoside 40V, Positive-QTOF	splash10-01ot-8911000000-c56dc49b6c675b18b7bd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-galactoside 10V, Negative-QTOF	splash10-03di-2300900000-9e7364bc1ea3ed714e5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-galactoside 20V, Negative-QTOF	splash10-03di-6700900000-759ae58a8bfcf0669b11	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-galactoside 40V, Negative-QTOF	splash10-0596-9300000000-c97a6a71b4c020768f6b	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017307

KNApSAcK ID

Not Available

Chemspider ID

9628877

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11454027

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

Not Available

Showing metabocard for Peonidin 3-galactoside (HMDB0303650)

MOL for HMDB0303650 (Peonidin 3-galactoside)

3D MOL for HMDB0303650 (Peonidin 3-galactoside)

3D SDF for HMDB0303650 (Peonidin 3-galactoside)

3D-SDF for HMDB0303650 (Peonidin 3-galactoside)

PDB for HMDB0303650 (Peonidin 3-galactoside)

3D PDB for HMDB0303650 (Peonidin 3-galactoside)

SMILES for HMDB0303650 (Peonidin 3-galactoside)

INCHI for HMDB0303650 (Peonidin 3-galactoside)

Structure for HMDB0303650 (Peonidin 3-galactoside)

3D Structure for HMDB0303650 (Peonidin 3-galactoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra