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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 04:49:42 UTC

Update Date

2021-09-22 04:49:42 UTC

HMDB ID

HMDB0301661

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Peonidin 3-(6''-acetyl-galactoside)

Description

Peonidin 3-(6''-acetyl-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-(6''-acetyl-galactoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Peonidin 3-(6''-acetyl-galactoside) can be found in highbush blueberry and lowbush blueberry, which makes peonidin 3-(6''-acetyl-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-(6''-acetyl-galactoside)
  Mrv1652309231721202D          

 40 43  0  0  1  0            999 V2000
   -0.7145   -4.5375    0.0000 H   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
   -1.4289   -4.1250    0.0000 C   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
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    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
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   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
   -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
   -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 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
    1.4289   -3.3000    0.0000 H   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
    0.7145   -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
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 23 31  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  6  0  0  0
 32 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  1  0  0  0
 35 38  1  0  0  0  0
  2 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  6  0  0  0
M  CHG  1  13   1
M  END

HMDB0301661
     RDKit          3D
Peonidin 3-(6''-acetyl-galactoside)
 61 64  0  0  0  0  0  0  0  0999 V2000
   -4.9084    0.9489    4.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892   -0.3233    4.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845   -0.6806    3.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469    0.1195    2.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228   -0.2784    1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032    0.5796   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569    1.3730   -0.4314 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.3425    2.1786   -1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528    2.9832   -1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4713    3.8427   -2.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5846    4.6620   -3.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4086    3.9642   -3.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058    3.1780   -3.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291    3.2759   -4.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760    2.2905   -2.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869    1.5160   -2.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872    0.6178   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1045   -0.0543   -0.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501   -0.7475   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319    0.0332   -0.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850   -0.6511    0.2458 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3811    0.1195    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4425   -0.4832    0.8097 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6920    0.1105    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8644   -0.4747    1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8278    1.1726    0.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1947   -2.0979   -0.0385 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5259   -2.4590   -0.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224   -2.6663   -1.0879 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0590   -3.3352   -2.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717   -1.7090   -1.7552 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2652   -2.3666   -2.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576   -1.5006    1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681   -2.3490    2.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774   -1.9290    3.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0670   -2.8042    4.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1324    1.7034    4.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7478    0.9916    4.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3697    1.2051    3.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247    1.1112    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3080    2.9120   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5651    5.5873   -2.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607    4.6593   -4.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673    2.8067   -4.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168    1.5494   -2.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653   -1.3770    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834   -0.5050    1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    0.2451   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    1.1473    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7879    0.0582    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9118   -1.5380    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7460   -0.4477    2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103   -2.6931    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672   -3.4416   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531   -3.4911   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790   -4.2552   -1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8865   -1.1048   -2.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863   -3.3376   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -1.9272    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899   -3.3371    2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6410   -2.5768    5.0368 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
 23 24  1  0
 24 25  1  0
 24 26  2  0
 21 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  5 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35  3  1  0
 17  6  1  0
 31 19  1  0
 15  8  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  9 41  1  0
 11 42  1  0
 12 43  1  0
 14 44  1  0
 16 45  1  0
 19 46  1  0
 21 47  1  1
 22 48  1  0
 22 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 27 53  1  1
 28 54  1  0
 29 55  1  1
 30 56  1  0
 31 57  1  6
 32 58  1  0
 33 59  1  0
 34 60  1  0
 36 61  1  0
M  CHG  1   7   1
M  END

Peonidin 3-O-(6''-acetyl-galactoside)
  Mrv1652309231721202D          

 40 43  0  0  1  0            999 V2000
   -0.7145   -4.5375    0.0000 H   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
   -1.4289   -4.1250    0.0000 C   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
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    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
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   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
   -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
   -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 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
    1.4289   -3.3000    0.0000 H   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
    0.7145   -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
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 23 31  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  6  0  0  0
 32 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  1  0  0  0
 35 38  1  0  0  0  0
  2 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  6  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_ID>
HMDB0301661

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(COC(C)=O)OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O12/c1-10(25)33-9-19-20(29)21(30)22(31)24(36-19)35-18-8-13-15(28)6-12(26)7-16(13)34-23(18)11-3-4-14(27)17(5-11)32-2/h3-8,19-22,24,29-31H,9H2,1-2H3,(H2-,26,27,28)/p+1/t19-,20+,21+,22-,24?/m1/s1

> <INCHI_KEY>
MBSKDCPWFSMEFD-ZKVZURMCSA-O

> <FORMULA>
C24H25O12

> <MOLECULAR_WEIGHT>
505.4481

> <EXACT_MASS>
505.134601264

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
48.29624251105781

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
0.8478000000000002

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.538794404425719

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.39552521059954

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649102880226849

> <JCHEM_POLAR_SURFACE_AREA>
188.51

> <JCHEM_REFRACTIVITY>
129.89129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.65e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301661
     RDKit          3D
Peonidin 3-(6''-acetyl-galactoside)
 61 64  0  0  0  0  0  0  0  0999 V2000
   -4.9084    0.9489    4.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892   -0.3233    4.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845   -0.6806    3.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469    0.1195    2.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228   -0.2784    1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032    0.5796   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569    1.3730   -0.4314 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.3425    2.1786   -1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528    2.9832   -1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4713    3.8427   -2.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5846    4.6620   -3.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4086    3.9642   -3.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058    3.1780   -3.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291    3.2759   -4.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760    2.2905   -2.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869    1.5160   -2.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872    0.6178   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1045   -0.0543   -0.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501   -0.7475   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319    0.0332   -0.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850   -0.6511    0.2458 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3811    0.1195    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4425   -0.4832    0.8097 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6920    0.1105    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8644   -0.4747    1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8278    1.1726    0.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1947   -2.0979   -0.0385 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5259   -2.4590   -0.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224   -2.6663   -1.0879 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0590   -3.3352   -2.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717   -1.7090   -1.7552 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2652   -2.3666   -2.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576   -1.5006    1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681   -2.3490    2.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774   -1.9290    3.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0670   -2.8042    4.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1324    1.7034    4.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7478    0.9916    4.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3697    1.2051    3.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247    1.1112    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3080    2.9120   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5651    5.5873   -2.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607    4.6593   -4.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673    2.8067   -4.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168    1.5494   -2.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653   -1.3770    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834   -0.5050    1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    0.2451   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    1.1473    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7879    0.0582    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9118   -1.5380    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7460   -0.4477    2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103   -2.6931    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672   -3.4416   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531   -3.4911   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790   -4.2552   -1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8865   -1.1048   -2.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863   -3.3376   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -1.9272    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899   -3.3371    2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6410   -2.5768    5.0368 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
 23 24  1  0
 24 25  1  0
 24 26  2  0
 21 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  5 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35  3  1  0
 17  6  1  0
 31 19  1  0
 15  8  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  9 41  1  0
 11 42  1  0
 12 43  1  0
 14 44  1  0
 16 45  1  0
 19 46  1  0
 21 47  1  1
 22 48  1  0
 22 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 27 53  1  1
 28 54  1  0
 29 55  1  1
 30 56  1  0
 31 57  1  6
 32 58  1  0
 33 59  1  0
 34 60  1  0
 36 61  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 23-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Peonidin 3-O-(6''-acetyl-galactoside)             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-SEP-17         0                                  
HETATM    1  H   UNK     0      -1.334  -8.470   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+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  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+1
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0       2.667  -6.160   0.000  0.00  0.00           H+0
HETATM   34  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0       1.334  -8.470   0.000  0.00  0.00           H+0
HETATM   37  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0       0.000  -6.160   0.000  0.00  0.00           H+0
HETATM   40  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8   38                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2    9                                                       
CONECT    9    8   10   32                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   14   22                                                  
CONECT   22   21   11                                                       
CONECT   23   12   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   23                                                       
CONECT   32    9   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35    2   39   40                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0301661
HETATM    1  C1  UNL     1      -4.908   0.949   4.211  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.289  -0.323   4.222  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.485  -0.681   3.153  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.247   0.120   2.068  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.423  -0.278   1.002  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.303   0.580  -0.152  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.357   1.373  -0.431  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -3.342   2.179  -1.447  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.453   2.983  -1.701  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.471   3.843  -2.762  1.00  0.00           C  
HETATM   11  O3  UNL     1      -5.585   4.662  -3.031  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.409   3.964  -3.633  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.306   3.178  -3.396  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.229   3.276  -4.247  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.276   2.291  -2.308  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.187   1.516  -2.073  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.187   0.618  -0.946  1.00  0.00           C  
HETATM   18  O5  UNL     1      -0.104  -0.054  -0.808  1.00  0.00           O  
HETATM   19  C14 UNL     1       0.950  -0.748  -0.617  1.00  0.00           C  
HETATM   20  O6  UNL     1       2.132   0.033  -0.486  1.00  0.00           O  
HETATM   21  C15 UNL     1       3.085  -0.651   0.246  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.381   0.119   0.102  1.00  0.00           C  
HETATM   23  O7  UNL     1       5.442  -0.483   0.810  1.00  0.00           O  
HETATM   24  C17 UNL     1       6.692   0.111   0.784  1.00  0.00           C  
HETATM   25  C18 UNL     1       7.864  -0.475   1.510  1.00  0.00           C  
HETATM   26  O8  UNL     1       6.828   1.173   0.126  1.00  0.00           O  
HETATM   27  C19 UNL     1       3.195  -2.098  -0.039  1.00  0.00           C  
HETATM   28  O9  UNL     1       4.526  -2.459  -0.365  1.00  0.00           O  
HETATM   29  C20 UNL     1       2.322  -2.666  -1.088  1.00  0.00           C  
HETATM   30  O10 UNL     1       3.059  -3.335  -2.098  1.00  0.00           O  
HETATM   31  C21 UNL     1       1.372  -1.709  -1.755  1.00  0.00           C  
HETATM   32  O11 UNL     1       0.265  -2.367  -2.280  1.00  0.00           O  
HETATM   33  C22 UNL     1      -1.858  -1.501   1.072  1.00  0.00           C  
HETATM   34  C23 UNL     1      -2.068  -2.349   2.154  1.00  0.00           C  
HETATM   35  C24 UNL     1      -2.877  -1.929   3.179  1.00  0.00           C  
HETATM   36  O12 UNL     1      -3.067  -2.804   4.248  1.00  0.00           O  
HETATM   37  H1  UNL     1      -4.132   1.703   4.479  1.00  0.00           H  
HETATM   38  H2  UNL     1      -5.748   0.992   4.954  1.00  0.00           H  
HETATM   39  H3  UNL     1      -5.370   1.205   3.227  1.00  0.00           H  
HETATM   40  H4  UNL     1      -3.725   1.111   2.042  1.00  0.00           H  
HETATM   41  H5  UNL     1      -5.308   2.912  -1.032  1.00  0.00           H  
HETATM   42  H6  UNL     1      -5.565   5.587  -2.576  1.00  0.00           H  
HETATM   43  H7  UNL     1      -3.461   4.659  -4.466  1.00  0.00           H  
HETATM   44  H8  UNL     1      -0.367   2.807  -4.239  1.00  0.00           H  
HETATM   45  H9  UNL     1      -0.317   1.549  -2.706  1.00  0.00           H  
HETATM   46  H10 UNL     1       0.965  -1.377   0.337  1.00  0.00           H  
HETATM   47  H11 UNL     1       2.783  -0.505   1.328  1.00  0.00           H  
HETATM   48  H12 UNL     1       4.626   0.245  -0.984  1.00  0.00           H  
HETATM   49  H13 UNL     1       4.287   1.147   0.509  1.00  0.00           H  
HETATM   50  H14 UNL     1       8.788   0.058   1.229  1.00  0.00           H  
HETATM   51  H15 UNL     1       7.912  -1.538   1.183  1.00  0.00           H  
HETATM   52  H16 UNL     1       7.746  -0.448   2.601  1.00  0.00           H  
HETATM   53  H17 UNL     1       3.010  -2.693   0.910  1.00  0.00           H  
HETATM   54  H18 UNL     1       4.567  -3.442  -0.285  1.00  0.00           H  
HETATM   55  H19 UNL     1       1.653  -3.491  -0.689  1.00  0.00           H  
HETATM   56  H20 UNL     1       3.279  -4.255  -1.822  1.00  0.00           H  
HETATM   57  H21 UNL     1       1.887  -1.105  -2.541  1.00  0.00           H  
HETATM   58  H22 UNL     1       0.286  -3.338  -2.155  1.00  0.00           H  
HETATM   59  H23 UNL     1      -1.249  -1.927   0.261  1.00  0.00           H  
HETATM   60  H24 UNL     1      -1.590  -3.337   2.178  1.00  0.00           H  
HETATM   61  H25 UNL     1      -3.641  -2.577   5.037  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3
CONECT    3    4    4   35
CONECT    4    5   40
CONECT    5    6   33   33
CONECT    6    7    7   17
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   41
CONECT   10   11   12   12
CONECT   11   42
CONECT   12   13   43
CONECT   13   14   15   15
CONECT   14   44
CONECT   15   16
CONECT   16   17   17   45
CONECT   17   18
CONECT   18   19
CONECT   19   20   31   46
CONECT   20   21
CONECT   21   22   27   47
CONECT   22   23   48   49
CONECT   23   24
CONECT   24   25   26   26
CONECT   25   50   51   52
CONECT   27   28   29   53
CONECT   28   54
CONECT   29   30   31   55
CONECT   30   56
CONECT   31   32   57
CONECT   32   58
CONECT   33   34   59
CONECT   34   35   35   60
CONECT   35   36
CONECT   36   61
END

HMDB0301661
     RDKit          3D
Peonidin 3-(6''-acetyl-galactoside)
 61 64  0  0  0  0  0  0  0  0999 V2000
   -4.9084    0.9489    4.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892   -0.3233    4.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845   -0.6806    3.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469    0.1195    2.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228   -0.2784    1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032    0.5796   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569    1.3730   -0.4314 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.3425    2.1786   -1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528    2.9832   -1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4713    3.8427   -2.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5846    4.6620   -3.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4086    3.9642   -3.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058    3.1780   -3.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291    3.2759   -4.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760    2.2905   -2.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869    1.5160   -2.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872    0.6178   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1045   -0.0543   -0.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501   -0.7475   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319    0.0332   -0.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850   -0.6511    0.2458 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3811    0.1195    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4425   -0.4832    0.8097 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6920    0.1105    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8644   -0.4747    1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8278    1.1726    0.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1947   -2.0979   -0.0385 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5259   -2.4590   -0.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224   -2.6663   -1.0879 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0590   -3.3352   -2.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717   -1.7090   -1.7552 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2652   -2.3666   -2.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576   -1.5006    1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681   -2.3490    2.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774   -1.9290    3.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0670   -2.8042    4.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1324    1.7034    4.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7478    0.9916    4.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3697    1.2051    3.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247    1.1112    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3080    2.9120   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5651    5.5873   -2.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607    4.6593   -4.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673    2.8067   -4.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168    1.5494   -2.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653   -1.3770    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834   -0.5050    1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    0.2451   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    1.1473    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7879    0.0582    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9118   -1.5380    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7460   -0.4477    2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103   -2.6931    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672   -3.4416   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531   -3.4911   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790   -4.2552   -1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8865   -1.1048   -2.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863   -3.3376   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -1.9272    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899   -3.3371    2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6410   -2.5768    5.0368 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
 23 24  1  0
 24 25  1  0
 24 26  2  0
 21 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  5 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35  3  1  0
 17  6  1  0
 31 19  1  0
 15  8  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  9 41  1  0
 11 42  1  0
 12 43  1  0
 14 44  1  0
 16 45  1  0
 19 46  1  0
 21 47  1  1
 22 48  1  0
 22 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 27 53  1  1
 28 54  1  0
 29 55  1  1
 30 56  1  0
 31 57  1  6
 32 58  1  0
 33 59  1  0
 34 60  1  0
 36 61  1  0
M  CHG  1   7   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₂₅O₁₂

Average Molecular Weight

505.4481

Monoisotopic Molecular Weight

505.134601264

IUPAC Name

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

Traditional Name

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

CAS Registry Number

75-07-0

SMILES

[H][C@]1(COC(C)=O)OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C24H24O12/c1-10(25)33-9-19-20(29)21(30)22(31)24(36-19)35-18-8-13-15(28)6-12(26)7-16(13)34-23(18)11-3-4-14(27)17(5-11)32-2/h3-8,19-22,24,29-31H,9H2,1-2H3,(H2-,26,27,28)/p+1/t19-,20+,21+,22-,24?/m1/s1

InChI Key

MBSKDCPWFSMEFD-ZKVZURMCSA-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
5-hydroxyflavonoid
7-hydroxyflavonoid
4'-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Glycosyl compound
O-glycosyl compound
Benzopyran
Methoxyphenol
1-benzopyran
Anisole
Phenoxy compound
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monosaccharide
Benzenoid
Oxane
Monocyclic benzene moiety
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Polyol
Oxacycle
Organic oxygen compound
Organic oxide
Alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301661)

Food

Fruit

Berry

Lowbush blueberry (FooDB: FOOD00189)
Highbush blueberry (FooDB: FOOD00191)

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	1.2	ALOGPS
logP	0.85	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.4	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	188.51 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	129.89 m³·mol⁻¹	ChemAxon
Polarizability	48.3 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	215.231	32859911
AllCCS	[M+H-H2O]+	213.257	32859911
AllCCS	[M+Na]+	217.547	32859911
AllCCS	[M+NH4]+	217.034	32859911
AllCCS	[M-H]-	214.441	32859911
AllCCS	[M+Na-2H]-	215.46	32859911
AllCCS	[M+HCOO]-	216.732	32859911
DeepCCS	[M+H]+	205.371	30932474
DeepCCS	[M-H]-	203.06	30932474
DeepCCS	[M-2H]-	236.298	30932474
DeepCCS	[M+Na]+	211.111	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-(6''-acetyl-galactoside) 10V, Positive-QTOF	splash10-0a4i-1000090000-95464ba5d8eefd99e3c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-(6''-acetyl-galactoside) 20V, Positive-QTOF	splash10-0a4i-2010390000-38865ad0fceeb13c96e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-(6''-acetyl-galactoside) 40V, Positive-QTOF	splash10-06rg-9521000000-134b65463bc6c008f424	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-(6''-acetyl-galactoside) 10V, Negative-QTOF	splash10-0pb9-9210070000-6771cd79aecf4821c5a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-(6''-acetyl-galactoside) 20V, Negative-QTOF	splash10-0a4i-9000010000-7b5596e232e70eba9a24	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-(6''-acetyl-galactoside) 40V, Negative-QTOF	splash10-0a4i-9000000000-73e85cc2bdfc96506078	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

FDB000025

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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-(6''-acetyl-galactoside) (HMDB0301661)

MOL for HMDB0301661 (Peonidin 3-(6''-acetyl-galactoside))

3D MOL for HMDB0301661 (Peonidin 3-(6''-acetyl-galactoside))

3D SDF for HMDB0301661 (Peonidin 3-(6''-acetyl-galactoside))

3D-SDF for HMDB0301661 (Peonidin 3-(6''-acetyl-galactoside))

PDB for HMDB0301661 (Peonidin 3-(6''-acetyl-galactoside))

3D PDB for HMDB0301661 (Peonidin 3-(6''-acetyl-galactoside))

SMILES for HMDB0301661 (Peonidin 3-(6''-acetyl-galactoside))

INCHI for HMDB0301661 (Peonidin 3-(6''-acetyl-galactoside))

Structure for HMDB0301661 (Peonidin 3-(6''-acetyl-galactoside))

3D Structure for HMDB0301661 (Peonidin 3-(6''-acetyl-galactoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra