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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 04:54:41 UTC

Update Date

2021-09-22 04:54:41 UTC

HMDB ID

HMDB0301662

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

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

Malvidin 3-O-(6"-acetyl-galactoside)
  Mrv1652309231719032D          

 42 45  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
   -0.7145    2.0625    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    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  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
 23 33  1  0  0  0  0
  9 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  6  0  0  0
 34 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  1  0  0  0
 37 40  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  6  0  0  0
M  CHG  1  13   1
M  END

HMDB0301662
     RDKit          3D
Malvidin 3-(6''-acetyl-galactoside)
 65 68  0  0  0  0  0  0  0  0999 V2000
    0.0928    3.8750    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295    4.2063    0.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051    3.1912   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5352    1.8402   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111    0.8619   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414   -0.5401   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -1.4138   -1.1948 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.6610   -2.6840   -1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6097   -3.5109   -1.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4970   -4.8706   -1.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4965   -5.6593   -2.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670   -5.4440   -1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -4.6581   -0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639   -5.2663   -0.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092   -3.2826   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724   -2.4657   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053   -1.0853   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260   -0.2923    0.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420   -0.5315    1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    0.0803    0.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474    0.1705    1.0317 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7737    0.0983    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    1.1283   -0.8101 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241    2.4491   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    3.5414   -1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    2.7853    0.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218   -0.9201    2.0771 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7713   -2.1643    1.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242   -0.8001    3.0824 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3345   -2.0576    3.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014   -0.1303    2.4908 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5068    1.2236    2.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5010    1.2647   -1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9176    2.5518   -1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1066    2.9521   -1.9637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9176    1.9134   -2.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987    3.5218   -0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790    4.8700   -0.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452    4.7895    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778    3.3020    1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    3.2463    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945    1.6670    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4922   -3.0378   -2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943   -5.8205   -3.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493   -6.5095   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014   -4.8338    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3032   -2.9034    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701   -1.6160    1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    1.1220    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6933    0.1488    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157   -0.8947   -0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4482    3.2183   -2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    3.7409   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2243    4.4573   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834   -0.7588    2.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057   -2.4001    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9506   -0.1768    3.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211   -2.7300    3.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225   -0.5800    3.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925    1.3863    3.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356    0.4911   -1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3013    1.3167   -3.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1847    1.1879   -1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8537    2.2782   -2.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3447    5.1609   -1.3105 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  1  0
 35 36  1  0
 34 37  2  0
 37 38  1  0
 37  3  1  0
 17  6  1  0
 31 19  1  0
 15  8  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  9 43  1  0
 11 44  1  0
 12 45  1  0
 14 46  1  0
 16 47  1  0
 19 48  1  0
 21 49  1  1
 22 50  1  0
 22 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 27 55  1  1
 28 56  1  0
 29 57  1  1
 30 58  1  0
 31 59  1  1
 32 60  1  0
 33 61  1  0
 36 62  1  0
 36 63  1  0
 36 64  1  0
 38 65  1  0
M  CHG  1   7   1
M  END

Malvidin 3-O-(6"-acetyl-galactoside)
  Mrv1652309231719032D          

 42 45  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
   -0.7145    2.0625    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    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  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
 23 33  1  0  0  0  0
  9 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  6  0  0  0
 34 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  1  0  0  0
 37 40  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  6  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_ID>
HMDB0301662

> <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(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O13/c1-10(26)35-9-19-21(30)22(31)23(32)25(38-19)37-18-8-13-14(28)6-12(27)7-15(13)36-24(18)11-4-16(33-2)20(29)17(5-11)34-3/h4-8,19,21-23,25,30-32H,9H2,1-3H3,(H2-,27,28,29)/p+1/t19-,21+,22+,23-,25?/m1/s1

> <INCHI_KEY>
WGYWEDJQQFKGID-ZTKYFMRJSA-O

> <FORMULA>
C25H27O13

> <MOLECULAR_WEIGHT>
535.4741

> <EXACT_MASS>
535.14516595

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
51.26647263760012

> <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-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.5950999999999991

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.421262434170628

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.382928000074674

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649102880226849

> <JCHEM_POLAR_SURFACE_AREA>
197.73999999999998

> <JCHEM_REFRACTIVITY>
136.35450000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-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-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301662
     RDKit          3D
Malvidin 3-(6''-acetyl-galactoside)
 65 68  0  0  0  0  0  0  0  0999 V2000
    0.0928    3.8750    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295    4.2063    0.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051    3.1912   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5352    1.8402   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111    0.8619   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414   -0.5401   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -1.4138   -1.1948 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.6610   -2.6840   -1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6097   -3.5109   -1.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4970   -4.8706   -1.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4965   -5.6593   -2.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670   -5.4440   -1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -4.6581   -0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639   -5.2663   -0.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092   -3.2826   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724   -2.4657   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053   -1.0853   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260   -0.2923    0.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420   -0.5315    1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    0.0803    0.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474    0.1705    1.0317 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7737    0.0983    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    1.1283   -0.8101 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241    2.4491   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    3.5414   -1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    2.7853    0.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218   -0.9201    2.0771 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7713   -2.1643    1.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242   -0.8001    3.0824 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3345   -2.0576    3.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014   -0.1303    2.4908 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5068    1.2236    2.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5010    1.2647   -1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9176    2.5518   -1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1066    2.9521   -1.9637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9176    1.9134   -2.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987    3.5218   -0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790    4.8700   -0.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452    4.7895    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778    3.3020    1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    3.2463    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945    1.6670    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4922   -3.0378   -2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943   -5.8205   -3.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493   -6.5095   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014   -4.8338    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3032   -2.9034    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701   -1.6160    1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    1.1220    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6933    0.1488    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157   -0.8947   -0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4482    3.2183   -2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    3.7409   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2243    4.4573   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834   -0.7588    2.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057   -2.4001    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9506   -0.1768    3.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211   -2.7300    3.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225   -0.5800    3.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925    1.3863    3.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356    0.4911   -1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3013    1.3167   -3.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1847    1.1879   -1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8537    2.2782   -2.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3447    5.1609   -1.3105 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  1  0
 35 36  1  0
 34 37  2  0
 37 38  1  0
 37  3  1  0
 17  6  1  0
 31 19  1  0
 15  8  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  9 43  1  0
 11 44  1  0
 12 45  1  0
 14 46  1  0
 16 47  1  0
 19 48  1  0
 21 49  1  1
 22 50  1  0
 22 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 27 55  1  1
 28 56  1  0
 29 57  1  1
 30 58  1  0
 31 59  1  1
 32 60  1  0
 33 61  1  0
 36 62  1  0
 36 63  1  0
 36 64  1  0
 38 65  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 23-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Malvidin 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  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0       2.667  -6.160   0.000  0.00  0.00           H+0
HETATM   36  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0       1.334  -8.470   0.000  0.00  0.00           H+0
HETATM   39  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   41  H   UNK     0       0.000  -6.160   0.000  0.00  0.00           H+0
HETATM   42  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8   40                                             
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   34                                                  
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   33                                                  
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   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   23                                                       
CONECT   34    9   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37    2   41   42                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

COMPND    HMDB0301662
HETATM    1  C1  UNL     1       0.093   3.875   0.930  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.129   4.206   0.308  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.905   3.191  -0.220  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.535   1.840  -0.171  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.311   0.862  -0.696  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.941  -0.540  -0.659  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.794  -1.414  -1.195  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -2.661  -2.684  -1.266  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.610  -3.511  -1.847  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.497  -4.871  -1.938  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.496  -5.659  -2.540  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.367  -5.444  -1.418  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.371  -4.658  -0.818  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.264  -5.266  -0.314  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.509  -3.283  -0.738  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.572  -2.466  -0.164  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.805  -1.085  -0.133  1.00  0.00           C  
HETATM   18  O5  UNL     1       0.126  -0.292   0.435  1.00  0.00           O  
HETATM   19  C14 UNL     1       1.342  -0.531   1.030  1.00  0.00           C  
HETATM   20  O6  UNL     1       2.380   0.080   0.325  1.00  0.00           O  
HETATM   21  C15 UNL     1       3.547   0.171   1.032  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.774   0.098   0.138  1.00  0.00           C  
HETATM   23  O7  UNL     1       4.785   1.128  -0.810  1.00  0.00           O  
HETATM   24  C17 UNL     1       4.824   2.449  -0.477  1.00  0.00           C  
HETATM   25  C18 UNL     1       4.831   3.541  -1.514  1.00  0.00           C  
HETATM   26  O8  UNL     1       4.856   2.785   0.732  1.00  0.00           O  
HETATM   27  C19 UNL     1       3.722  -0.920   2.077  1.00  0.00           C  
HETATM   28  O9  UNL     1       3.771  -2.164   1.500  1.00  0.00           O  
HETATM   29  C20 UNL     1       2.624  -0.800   3.082  1.00  0.00           C  
HETATM   30  O10 UNL     1       2.335  -2.058   3.607  1.00  0.00           O  
HETATM   31  C21 UNL     1       1.401  -0.130   2.491  1.00  0.00           C  
HETATM   32  O11 UNL     1       1.507   1.224   2.697  1.00  0.00           O  
HETATM   33  C22 UNL     1      -3.501   1.265  -1.289  1.00  0.00           C  
HETATM   34  C23 UNL     1      -3.918   2.552  -1.370  1.00  0.00           C  
HETATM   35  O12 UNL     1      -5.107   2.952  -1.964  1.00  0.00           O  
HETATM   36  C24 UNL     1      -5.918   1.913  -2.514  1.00  0.00           C  
HETATM   37  C25 UNL     1      -3.099   3.522  -0.824  1.00  0.00           C  
HETATM   38  O13 UNL     1      -3.479   4.870  -0.879  1.00  0.00           O  
HETATM   39  H1  UNL     1       0.645   4.789   1.254  1.00  0.00           H  
HETATM   40  H2  UNL     1      -0.078   3.302   1.878  1.00  0.00           H  
HETATM   41  H3  UNL     1       0.689   3.246   0.247  1.00  0.00           H  
HETATM   42  H4  UNL     1      -0.594   1.667   0.316  1.00  0.00           H  
HETATM   43  H5  UNL     1      -4.492  -3.038  -2.250  1.00  0.00           H  
HETATM   44  H6  UNL     1      -4.394  -5.821  -3.546  1.00  0.00           H  
HETATM   45  H7  UNL     1      -2.249  -6.510  -1.475  1.00  0.00           H  
HETATM   46  H8  UNL     1       0.501  -4.834   0.129  1.00  0.00           H  
HETATM   47  H9  UNL     1       0.303  -2.903   0.239  1.00  0.00           H  
HETATM   48  H10 UNL     1       1.570  -1.616   1.009  1.00  0.00           H  
HETATM   49  H11 UNL     1       3.550   1.122   1.594  1.00  0.00           H  
HETATM   50  H12 UNL     1       5.693   0.149   0.757  1.00  0.00           H  
HETATM   51  H13 UNL     1       4.816  -0.895  -0.387  1.00  0.00           H  
HETATM   52  H14 UNL     1       5.448   3.218  -2.377  1.00  0.00           H  
HETATM   53  H15 UNL     1       3.784   3.741  -1.805  1.00  0.00           H  
HETATM   54  H16 UNL     1       5.224   4.457  -1.033  1.00  0.00           H  
HETATM   55  H17 UNL     1       4.683  -0.759   2.636  1.00  0.00           H  
HETATM   56  H18 UNL     1       4.706  -2.400   1.307  1.00  0.00           H  
HETATM   57  H19 UNL     1       2.951  -0.177   3.957  1.00  0.00           H  
HETATM   58  H20 UNL     1       3.021  -2.730   3.395  1.00  0.00           H  
HETATM   59  H21 UNL     1       0.523  -0.580   3.024  1.00  0.00           H  
HETATM   60  H22 UNL     1       1.392   1.386   3.664  1.00  0.00           H  
HETATM   61  H23 UNL     1      -4.136   0.491  -1.715  1.00  0.00           H  
HETATM   62  H24 UNL     1      -5.301   1.317  -3.241  1.00  0.00           H  
HETATM   63  H25 UNL     1      -6.185   1.188  -1.700  1.00  0.00           H  
HETATM   64  H26 UNL     1      -6.854   2.278  -2.933  1.00  0.00           H  
HETATM   65  H27 UNL     1      -4.345   5.161  -1.310  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3
CONECT    3    4    4   37
CONECT    4    5   42
CONECT    5    6   33   33
CONECT    6    7    7   17
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   43
CONECT   10   11   12   12
CONECT   11   44
CONECT   12   13   45
CONECT   13   14   15   15
CONECT   14   46
CONECT   15   16
CONECT   16   17   17   47
CONECT   17   18
CONECT   18   19
CONECT   19   20   31   48
CONECT   20   21
CONECT   21   22   27   49
CONECT   22   23   50   51
CONECT   23   24
CONECT   24   25   26   26
CONECT   25   52   53   54
CONECT   27   28   29   55
CONECT   28   56
CONECT   29   30   31   57
CONECT   30   58
CONECT   31   32   59
CONECT   32   60
CONECT   33   34   61
CONECT   34   35   37   37
CONECT   35   36
CONECT   36   62   63   64
CONECT   37   38
CONECT   38   65
END

HMDB0301662
     RDKit          3D
Malvidin 3-(6''-acetyl-galactoside)
 65 68  0  0  0  0  0  0  0  0999 V2000
    0.0928    3.8750    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295    4.2063    0.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051    3.1912   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5352    1.8402   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111    0.8619   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414   -0.5401   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -1.4138   -1.1948 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.6610   -2.6840   -1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6097   -3.5109   -1.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4970   -4.8706   -1.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4965   -5.6593   -2.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670   -5.4440   -1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -4.6581   -0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639   -5.2663   -0.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092   -3.2826   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724   -2.4657   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053   -1.0853   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260   -0.2923    0.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420   -0.5315    1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    0.0803    0.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474    0.1705    1.0317 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7737    0.0983    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    1.1283   -0.8101 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241    2.4491   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    3.5414   -1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    2.7853    0.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218   -0.9201    2.0771 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7713   -2.1643    1.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242   -0.8001    3.0824 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3345   -2.0576    3.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014   -0.1303    2.4908 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5068    1.2236    2.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5010    1.2647   -1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9176    2.5518   -1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1066    2.9521   -1.9637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9176    1.9134   -2.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987    3.5218   -0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790    4.8700   -0.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452    4.7895    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778    3.3020    1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    3.2463    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945    1.6670    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4922   -3.0378   -2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943   -5.8205   -3.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493   -6.5095   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014   -4.8338    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3032   -2.9034    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701   -1.6160    1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    1.1220    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6933    0.1488    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157   -0.8947   -0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4482    3.2183   -2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    3.7409   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2243    4.4573   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834   -0.7588    2.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057   -2.4001    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9506   -0.1768    3.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211   -2.7300    3.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225   -0.5800    3.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925    1.3863    3.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356    0.4911   -1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3013    1.3167   -3.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1847    1.1879   -1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8537    2.2782   -2.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3447    5.1609   -1.3105 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  1  0
 35 36  1  0
 34 37  2  0
 37 38  1  0
 37  3  1  0
 17  6  1  0
 31 19  1  0
 15  8  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  9 43  1  0
 11 44  1  0
 12 45  1  0
 14 46  1  0
 16 47  1  0
 19 48  1  0
 21 49  1  1
 22 50  1  0
 22 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 27 55  1  1
 28 56  1  0
 29 57  1  1
 30 58  1  0
 31 59  1  1
 32 60  1  0
 33 61  1  0
 36 62  1  0
 36 63  1  0
 36 64  1  0
 38 65  1  0
M  CHG  1   7   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₇O₁₃

Average Molecular Weight

535.4741

Monoisotopic Molecular Weight

535.14516595

IUPAC Name

3-{[(3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-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-3,5-dimethoxyphenyl)-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(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C25H26O13/c1-10(26)35-9-19-21(30)22(31)23(32)25(38-19)37-18-8-13-14(28)6-12(27)7-15(13)36-24(18)11-4-16(33-2)20(29)17(5-11)34-3/h4-8,19,21-23,25,30-32H,9H2,1-3H3,(H2-,27,28,29)/p+1/t19-,21+,22+,23-,25?/m1/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

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	0.6	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	6.38	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	197.74 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	136.35 m³·mol⁻¹	ChemAxon
Polarizability	51.27 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]+	221.098	32859911
AllCCS	[M+H-H2O]+	219.312	32859911
AllCCS	[M+Na]+	223.188	32859911
AllCCS	[M+NH4]+	222.726	32859911
AllCCS	[M-H]-	221.565	32859911
AllCCS	[M+Na-2H]-	222.946	32859911
AllCCS	[M+HCOO]-	224.612	32859911
DeepCCS	[M+H]+	211.09	30932474
DeepCCS	[M-H]-	208.699	30932474
DeepCCS	[M-2H]-	241.938	30932474
DeepCCS	[M+Na]+	216.872	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 - Malvidin 3-(6''-acetyl-galactoside) 10V, Positive-QTOF	splash10-000i-1000090000-e857ea85883f56032fb3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6''-acetyl-galactoside) 20V, Positive-QTOF	splash10-000i-2000090000-4d09d4f291a00897ddcb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6''-acetyl-galactoside) 40V, Positive-QTOF	splash10-06tp-9402000000-c3927eefc5edeb0dab37	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6''-acetyl-galactoside) 10V, Negative-QTOF	splash10-0a59-9110070000-73b868f29b034349ac19	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6''-acetyl-galactoside) 20V, Negative-QTOF	splash10-0a4i-9000010000-47d6e068a08c0d3f577c	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6''-acetyl-galactoside) 40V, Negative-QTOF	splash10-0a4i-9000000000-bb500531150240ef3866	2016-08-04	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

FDB000027

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 Malvidin 3-(6''-acetyl-galactoside) (HMDB0301662)

MOL for HMDB0301662 (Malvidin 3-(6''-acetyl-galactoside))

3D MOL for HMDB0301662 (Malvidin 3-(6''-acetyl-galactoside))

3D SDF for HMDB0301662 (Malvidin 3-(6''-acetyl-galactoside))

3D-SDF for HMDB0301662 (Malvidin 3-(6''-acetyl-galactoside))

PDB for HMDB0301662 (Malvidin 3-(6''-acetyl-galactoside))

3D PDB for HMDB0301662 (Malvidin 3-(6''-acetyl-galactoside))

SMILES for HMDB0301662 (Malvidin 3-(6''-acetyl-galactoside))

INCHI for HMDB0301662 (Malvidin 3-(6''-acetyl-galactoside))

Structure for HMDB0301662 (Malvidin 3-(6''-acetyl-galactoside))

3D Structure for HMDB0301662 (Malvidin 3-(6''-acetyl-galactoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra