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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 04:49:15 UTC

Update Date

2021-09-24 04:49:15 UTC

HMDB ID

HMDB0303812

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Delphinidin 3-(6"-acetylgalactoside)

Description

Delphinidin 3-(6-acetylgalactoside) 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. Delphinidin 3-(6"-acetylgalactoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Delphinidin 3-(6"-acetylgalactoside) can be found in highbush blueberry and lowbush blueberry

Structure

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

Delphinidin 3-0-(6"-acetyl-galactoside)
  Mrv1652309231718092D          

 36 39  0  0  0  0            999 V2000
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   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
   -1.4289    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 O   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
    0.0000    0.0000    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   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
    3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    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 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
    0.0000   -1.6500    0.0000 C   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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    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
   -2.1434   -2.8875    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
   -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
    0.7145    1.2374    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
    0.7145    2.0625    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    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 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
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 22 30  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  6 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  CHG  1  20   1
M  END

HMDB0303812
     RDKit          3D
Delphinidin 3-(6"-acetylgalactoside)
 59 62  0  0  0  0  0  0  0  0999 V2000
    6.4996    2.6669   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7223    1.3596   -0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017    0.3125   -0.6013 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4248    1.3296   -1.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520    0.4038   -1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342   -0.2213   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -1.0752   -0.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268   -1.4388    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858   -0.6287    0.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -0.8683   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8969   -2.1847   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198   -2.4487   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525   -3.7474   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887   -4.8102   -0.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0137   -3.9546   -1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8894   -2.9020   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2368   -3.1782   -1.3903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4828   -1.6107   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1350   -1.3877   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008   -0.1806   -0.4042 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.4202    0.1195   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465    1.5150    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9112    2.0063    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    3.3634    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362    3.8244    0.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844    4.2563    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    5.6155    0.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698    3.8127    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674    4.7687    0.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664    2.4785    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   -1.3587    1.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -0.1409    2.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -1.6720    1.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897   -1.3056    2.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886   -0.9836    0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167   -1.9507   -0.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955    2.7862   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018    3.4889   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2099    2.6268   -1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863   -0.5057   -1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6145    0.7609   -2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    0.6205    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588   -2.4935    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004   -3.0001   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202   -4.7827   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3166   -4.9810   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5648   -4.1095   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1568   -0.7716   -0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306    1.3965    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356    4.7927    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566    6.3134    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9087    4.4199   -0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604    2.1260   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -2.1226    2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365   -0.2340    3.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638   -2.7593    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125   -0.3006    3.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904   -0.2948    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165   -2.7605   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
  8 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  6  1  0
 21 10  1  0
 30 22  1  0
 19 12  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  8 43  1  0
 11 44  1  0
 14 45  1  0
 15 46  1  0
 17 47  1  0
 18 48  1  0
 23 49  1  0
 25 50  1  0
 27 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  0
 34 57  1  0
 35 58  1  0
 36 59  1  0
M  CHG  1  20   1
M  END

Delphinidin 3-0-(6"-acetyl-galactoside)
  Mrv1652309231718092D          

 36 39  0  0  0  0            999 V2000
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   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
   -1.4289    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 O   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
    0.0000    0.0000    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   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
    3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    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 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
    0.0000   -1.6500    0.0000 C   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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    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
   -2.1434   -2.8875    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
   -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
    0.7145    1.2374    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
    0.7145    2.0625    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    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 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
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 22 30  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  6 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  CHG  1  20   1
M  END
> <DATABASE_ID>
HMDB0303812

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O13/c1-8(24)33-7-17-19(30)20(31)21(32)23(36-17)35-16-6-11-12(26)4-10(25)5-15(11)34-22(16)9-2-13(27)18(29)14(28)3-9/h2-6,17,19-21,23,30-32H,7H2,1H3,(H4-,25,26,27,28,29)/p+1

> <INCHI_KEY>
QPXIWIXIRHZIMM-UHFFFAOYSA-O

> <FORMULA>
C23H23O13

> <MOLECULAR_WEIGHT>
507.4209

> <EXACT_MASS>
507.113865822

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
47.30145329722965

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
0.5316999999999985

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.293532473820099

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.366609767263602

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649102880226849

> <JCHEM_POLAR_SURFACE_AREA>
219.73999999999998

> <JCHEM_REFRACTIVITY>
127.38989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.13e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303812
     RDKit          3D
Delphinidin 3-(6"-acetylgalactoside)
 59 62  0  0  0  0  0  0  0  0999 V2000
    6.4996    2.6669   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7223    1.3596   -0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017    0.3125   -0.6013 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4248    1.3296   -1.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520    0.4038   -1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342   -0.2213   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -1.0752   -0.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268   -1.4388    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858   -0.6287    0.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -0.8683   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8969   -2.1847   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198   -2.4487   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525   -3.7474   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887   -4.8102   -0.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0137   -3.9546   -1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8894   -2.9020   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2368   -3.1782   -1.3903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4828   -1.6107   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1350   -1.3877   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008   -0.1806   -0.4042 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.4202    0.1195   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465    1.5150    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9112    2.0063    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    3.3634    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362    3.8244    0.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844    4.2563    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    5.6155    0.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698    3.8127    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674    4.7687    0.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664    2.4785    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   -1.3587    1.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -0.1409    2.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -1.6720    1.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897   -1.3056    2.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886   -0.9836    0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167   -1.9507   -0.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955    2.7862   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018    3.4889   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2099    2.6268   -1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863   -0.5057   -1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6145    0.7609   -2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    0.6205    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588   -2.4935    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004   -3.0001   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202   -4.7827   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3166   -4.9810   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5648   -4.1095   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1568   -0.7716   -0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306    1.3965    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356    4.7927    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566    6.3134    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9087    4.4199   -0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604    2.1260   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -2.1226    2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365   -0.2340    3.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638   -2.7593    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125   -0.3006    3.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904   -0.2948    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165   -2.7605   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
  8 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  6  1  0
 21 10  1  0
 30 22  1  0
 19 12  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  8 43  1  0
 11 44  1  0
 14 45  1  0
 15 46  1  0
 17 47  1  0
 18 48  1  0
 23 49  1  0
 25 50  1  0
 27 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  0
 34 57  1  0
 35 58  1  0
 36 59  1  0
M  CHG  1  20   1
M  END

HEADER    PROTEIN                                 23-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Delphinidin 3-0-(6"-acetyl-galactoside)           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-SEP-17         0                                  
HETATM    1  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+1
HETATM   21  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.667  -3.080   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   35                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   31                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   21                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   12   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   10   22                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   22                                                       
CONECT   31    8   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33    6   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0303812
HETATM    1  C1  UNL     1       6.500   2.667  -1.003  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.722   1.360  -0.970  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.302   0.313  -0.601  1.00  0.00           O  
HETATM    4  O2  UNL     1       4.425   1.330  -1.333  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.452   0.404  -1.412  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.834  -0.221  -0.208  1.00  0.00           C  
HETATM    7  O3  UNL     1       1.825  -1.075  -0.710  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.927  -1.439   0.281  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.186  -0.629   0.176  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.483  -0.868  -0.086  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.897  -2.185  -0.314  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.220  -2.449  -0.583  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.653  -3.747  -0.812  1.00  0.00           C  
HETATM   14  O5  UNL     1      -2.789  -4.810  -0.781  1.00  0.00           O  
HETATM   15  C10 UNL     1      -5.014  -3.955  -1.081  1.00  0.00           C  
HETATM   16  C11 UNL     1      -5.889  -2.902  -1.116  1.00  0.00           C  
HETATM   17  O6  UNL     1      -7.237  -3.178  -1.390  1.00  0.00           O  
HETATM   18  C12 UNL     1      -5.483  -1.611  -0.892  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.135  -1.388  -0.623  1.00  0.00           C  
HETATM   20  O7  UNL     1      -3.701  -0.181  -0.404  1.00  0.00           O1+
HETATM   21  C14 UNL     1      -2.420   0.119  -0.139  1.00  0.00           C  
HETATM   22  C15 UNL     1      -2.146   1.515   0.073  1.00  0.00           C  
HETATM   23  C16 UNL     1      -0.911   2.006   0.349  1.00  0.00           C  
HETATM   24  C17 UNL     1      -0.662   3.363   0.553  1.00  0.00           C  
HETATM   25  O8  UNL     1       0.636   3.824   0.837  1.00  0.00           O  
HETATM   26  C18 UNL     1      -1.684   4.256   0.478  1.00  0.00           C  
HETATM   27  O9  UNL     1      -1.429   5.616   0.683  1.00  0.00           O  
HETATM   28  C19 UNL     1      -2.970   3.813   0.198  1.00  0.00           C  
HETATM   29  O10 UNL     1      -3.967   4.769   0.135  1.00  0.00           O  
HETATM   30  C20 UNL     1      -3.166   2.479   0.007  1.00  0.00           C  
HETATM   31  C21 UNL     1       1.514  -1.359   1.663  1.00  0.00           C  
HETATM   32  O11 UNL     1       1.286  -0.141   2.294  1.00  0.00           O  
HETATM   33  C22 UNL     1       2.969  -1.672   1.716  1.00  0.00           C  
HETATM   34  O12 UNL     1       3.490  -1.306   2.956  1.00  0.00           O  
HETATM   35  C23 UNL     1       3.789  -0.984   0.625  1.00  0.00           C  
HETATM   36  O13 UNL     1       4.417  -1.951  -0.165  1.00  0.00           O  
HETATM   37  H1  UNL     1       6.996   2.786  -0.015  1.00  0.00           H  
HETATM   38  H2  UNL     1       5.802   3.489  -1.152  1.00  0.00           H  
HETATM   39  H3  UNL     1       7.210   2.627  -1.837  1.00  0.00           H  
HETATM   40  H4  UNL     1       3.886  -0.506  -1.993  1.00  0.00           H  
HETATM   41  H5  UNL     1       2.615   0.761  -2.106  1.00  0.00           H  
HETATM   42  H6  UNL     1       2.357   0.620   0.369  1.00  0.00           H  
HETATM   43  H7  UNL     1       0.659  -2.494   0.106  1.00  0.00           H  
HETATM   44  H8  UNL     1      -1.200  -3.000  -0.284  1.00  0.00           H  
HETATM   45  H9  UNL     1      -1.820  -4.783  -0.603  1.00  0.00           H  
HETATM   46  H10 UNL     1      -5.317  -4.981  -1.255  1.00  0.00           H  
HETATM   47  H11 UNL     1      -7.565  -4.109  -1.558  1.00  0.00           H  
HETATM   48  H12 UNL     1      -6.157  -0.772  -0.915  1.00  0.00           H  
HETATM   49  H13 UNL     1      -0.031   1.397   0.433  1.00  0.00           H  
HETATM   50  H14 UNL     1       0.836   4.793   0.986  1.00  0.00           H  
HETATM   51  H15 UNL     1      -2.157   6.313   0.637  1.00  0.00           H  
HETATM   52  H16 UNL     1      -4.909   4.420  -0.072  1.00  0.00           H  
HETATM   53  H17 UNL     1      -4.160   2.126  -0.211  1.00  0.00           H  
HETATM   54  H18 UNL     1       0.992  -2.123   2.288  1.00  0.00           H  
HETATM   55  H19 UNL     1       0.936  -0.234   3.205  1.00  0.00           H  
HETATM   56  H20 UNL     1       3.164  -2.759   1.622  1.00  0.00           H  
HETATM   57  H21 UNL     1       3.512  -0.301   3.006  1.00  0.00           H  
HETATM   58  H22 UNL     1       4.490  -0.295   1.122  1.00  0.00           H  
HETATM   59  H23 UNL     1       3.816  -2.761  -0.178  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   40   41
CONECT    6    7   35   42
CONECT    7    8
CONECT    8    9   31   43
CONECT    9   10
CONECT   10   11   11   21
CONECT   11   12   44
CONECT   12   13   13   19
CONECT   13   14   15
CONECT   14   45
CONECT   15   16   16   46
CONECT   16   17   18
CONECT   17   47
CONECT   18   19   19   48
CONECT   19   20
CONECT   20   21   21
CONECT   21   22
CONECT   22   23   23   30
CONECT   23   24   49
CONECT   24   25   26   26
CONECT   25   50
CONECT   26   27   28
CONECT   27   51
CONECT   28   29   30   30
CONECT   29   52
CONECT   30   53
CONECT   31   32   33   54
CONECT   32   55
CONECT   33   34   35   56
CONECT   34   57
CONECT   35   36   58
CONECT   36   59
END

HMDB0303812
     RDKit          3D
Delphinidin 3-(6"-acetylgalactoside)
 59 62  0  0  0  0  0  0  0  0999 V2000
    6.4996    2.6669   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7223    1.3596   -0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017    0.3125   -0.6013 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4248    1.3296   -1.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520    0.4038   -1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342   -0.2213   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -1.0752   -0.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268   -1.4388    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858   -0.6287    0.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -0.8683   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8969   -2.1847   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198   -2.4487   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525   -3.7474   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887   -4.8102   -0.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0137   -3.9546   -1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8894   -2.9020   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2368   -3.1782   -1.3903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4828   -1.6107   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1350   -1.3877   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008   -0.1806   -0.4042 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.4202    0.1195   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465    1.5150    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9112    2.0063    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    3.3634    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362    3.8244    0.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844    4.2563    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    5.6155    0.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698    3.8127    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674    4.7687    0.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664    2.4785    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   -1.3587    1.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -0.1409    2.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -1.6720    1.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897   -1.3056    2.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886   -0.9836    0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167   -1.9507   -0.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955    2.7862   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018    3.4889   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2099    2.6268   -1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863   -0.5057   -1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6145    0.7609   -2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    0.6205    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588   -2.4935    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004   -3.0001   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202   -4.7827   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3166   -4.9810   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5648   -4.1095   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1568   -0.7716   -0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306    1.3965    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356    4.7927    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566    6.3134    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9087    4.4199   -0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604    2.1260   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -2.1226    2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365   -0.2340    3.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638   -2.7593    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125   -0.3006    3.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904   -0.2948    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165   -2.7605   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
  8 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  6  1  0
 21 10  1  0
 30 22  1  0
 19 12  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  8 43  1  0
 11 44  1  0
 14 45  1  0
 15 46  1  0
 17 47  1  0
 18 48  1  0
 23 49  1  0
 25 50  1  0
 27 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  0
 34 57  1  0
 35 58  1  0
 36 59  1  0
M  CHG  1  20   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₃O₁₃

Average Molecular Weight

507.4209

Monoisotopic Molecular Weight

507.113865822

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C23H22O13/c1-8(24)33-7-17-19(30)20(31)21(32)23(36-17)35-16-6-11-12(26)4-10(25)5-15(11)34-22(16)9-2-13(27)18(29)14(28)3-9/h2-6,17,19-21,23,30-32H,7H2,1H3,(H4-,25,26,27,28,29)/p+1

InChI Key

QPXIWIXIRHZIMM-UHFFFAOYSA-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
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Pyrogallol derivative
Benzenetriol
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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	1.75	ALOGPS
logP	0.53	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	219.74 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	127.39 m³·mol⁻¹	ChemAxon
Polarizability	47.3 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]+	213.786	32859911
AllCCS	[M+H-H2O]+	211.8	32859911
AllCCS	[M+Na]+	216.117	32859911
AllCCS	[M+NH4]+	215.601	32859911
AllCCS	[M-H]-	212.075	32859911
AllCCS	[M+Na-2H]-	212.991	32859911
AllCCS	[M+HCOO]-	214.151	32859911
DeepCCS	[M+H]+	204.964	30932474
DeepCCS	[M-H]-	202.568	30932474
DeepCCS	[M-2H]-	235.586	30932474
DeepCCS	[M+Na]+	210.876	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 - Delphinidin 3-(6"-acetylgalactoside) 10V, Positive-QTOF	splash10-0udr-0039210000-5b773300b53b23c1bb03	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-(6"-acetylgalactoside) 20V, Positive-QTOF	splash10-0udi-0169000000-15b9ff885f0312b9d1d3	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-(6"-acetylgalactoside) 40V, Positive-QTOF	splash10-0fmu-2892000000-45efad3fadb899813d3f	2019-02-22	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

FDB021734

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 Delphinidin 3-(6"-acetylgalactoside) (HMDB0303812)

MOL for HMDB0303812 (Delphinidin 3-(6"-acetylgalactoside))

3D MOL for HMDB0303812 (Delphinidin 3-(6"-acetylgalactoside))

3D SDF for HMDB0303812 (Delphinidin 3-(6"-acetylgalactoside))

3D-SDF for HMDB0303812 (Delphinidin 3-(6"-acetylgalactoside))

PDB for HMDB0303812 (Delphinidin 3-(6"-acetylgalactoside))

3D PDB for HMDB0303812 (Delphinidin 3-(6"-acetylgalactoside))

SMILES for HMDB0303812 (Delphinidin 3-(6"-acetylgalactoside))

INCHI for HMDB0303812 (Delphinidin 3-(6"-acetylgalactoside))

Structure for HMDB0303812 (Delphinidin 3-(6"-acetylgalactoside))

3D Structure for HMDB0303812 (Delphinidin 3-(6"-acetylgalactoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra