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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 04:56:54 UTC

Update Date

2021-09-22 04:56:54 UTC

HMDB ID

HMDB0301667

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Malvidin 3-(6''-caffeoyl-glucoside)

Description

Malvidin 3-(6''-caffeoyl-glucoside) is a member of the class of compounds known as flavonoid 3-o-p-coumaroyl glycosides. Flavonoid 3-o-p-coumaroyl glycosides are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Malvidin 3-(6''-caffeoyl-glucoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Malvidin 3-(6''-caffeoyl-glucoside) can be found in grape wine, which makes malvidin 3-(6''-caffeoyl-glucoside) a potential biomarker for the consumption of this food product.

Structure

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

Malvidin 3-O-(6"-caffeoyl-glucoside)
  Mrv1652309231719062D          

 51 55  0  0  1  0            999 V2000
   -2.1434   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    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   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  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   -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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 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
  9 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  2  0  0  0  0
 20 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  2  0  0  0  0
 32 42  1  0  0  0  0
 18 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  6  0  0  0
 43 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  1  0  0  0
 46 49  1  0  0  0  0
  2 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  1  0  0  0
M  CHG  1  30   1
M  END

HMDB0301667
     RDKit          3D
Malvidin 3-(6''-caffeoyl-glucoside)
 78 82  0  0  0  0  0  0  0  0999 V2000
   -8.4081   -1.1589    2.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5257   -2.2485    2.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2133   -2.1194    1.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8310   -0.9222    1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5327   -0.7620    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740    0.5422    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712    1.4255    0.2827 O   0  0  0  0  0  3  0  0  0  0  0  0
   -5.0907    2.6295   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2019    3.4800   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0888    4.7547   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2161    5.5658   -0.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8754    5.1680   -1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678    4.3223   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971    4.8325   -1.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533    3.0399   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    2.1811   -0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218    0.8870   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798    0.0120   -0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726    0.2137   -0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2012    0.4522    0.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176    0.1270    0.6146 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2472    1.1085   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    0.8868   -0.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665    0.9344    0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    1.1967    1.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8969    0.7102    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4653    0.4293   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857    0.1938   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730    0.2561    0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1379    0.0196    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6461   -0.2982   -0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0145   -0.5419   -1.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7810   -0.3677   -1.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3118   -0.6893   -3.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4324   -0.1320   -1.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713   -1.3048    0.2200 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7093   -2.0832    1.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447   -1.8442   -0.8039 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6151   -2.4868   -1.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459   -0.8030   -1.3836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1909   -1.4913   -1.8742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818   -1.8302    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582   -3.0735    1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -4.1051    1.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681   -3.9864    1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3429   -3.1867    1.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7806   -4.3862    2.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9553   -0.3065    2.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3493   -1.4421    2.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6292   -0.8102    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5086   -0.0879    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1445    3.0983    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1038    5.2361   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7832    6.1696   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093    4.3814   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207    2.5347   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281    1.1997   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9226    0.2364    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349    2.1126    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975    1.2715   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4721    0.7749    1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8595    0.3651   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4068    0.5048    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8189    0.0732    1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6202   -0.4829   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7410   -0.7581   -4.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7539   -0.1896   -2.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387   -1.3564   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661   -1.6934    2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -2.6646   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -3.3648   -1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737   -0.3278   -2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729   -2.0445   -2.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819   -1.7528    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448   -3.5261    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135   -3.2640    1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3463   -4.9694    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7067   -4.4644    2.8749 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  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 21 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
  5 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  2  0
 46 47  1  0
 46  3  1  0
 17  6  1  0
 40 19  1  0
 15  8  1  0
 35 28  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
  9 52  1  0
 11 53  1  0
 12 54  1  0
 14 55  1  0
 16 56  1  0
 19 57  1  0
 21 58  1  1
 22 59  1  0
 22 60  1  0
 26 61  1  0
 27 62  1  0
 29 63  1  0
 30 64  1  0
 32 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  6
 37 69  1  0
 38 70  1  1
 39 71  1  0
 40 72  1  6
 41 73  1  0
 42 74  1  0
 45 75  1  0
 45 76  1  0
 45 77  1  0
 47 78  1  0
M  CHG  1   7   1
M  END

Malvidin 3-O-(6"-caffeoyl-glucoside)
  Mrv1652309231719062D          

 51 55  0  0  1  0            999 V2000
   -2.1434   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  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   -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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  9 16  1  0  0  0  0
  2 17  1  0  0  0  0
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 46 48  1  1  0  0  0
 46 49  1  0  0  0  0
  2 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  1  0  0  0
M  CHG  1  30   1
M  END
> <DATABASE_ID>
HMDB0301667

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H30O15/c1-42-22-8-15(9-23(43-2)27(22)38)31-24(12-17-19(35)10-16(33)11-21(17)45-31)46-32-30(41)29(40)28(39)25(47-32)13-44-26(37)6-4-14-3-5-18(34)20(36)7-14/h3-12,25,28-30,32,39-41H,13H2,1-2H3,(H4-,33,34,35,36,37,38)/p+1/t25-,28-,29+,30-,32?/m1/s1

> <INCHI_KEY>
LIEHUFTYLLDHTI-FCOFYTSKSA-O

> <FORMULA>
C32H31O15

> <MOLECULAR_WEIGHT>
655.5795

> <EXACT_MASS>
655.166295322

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
63.93388073920921

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.2952999999999983

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.414881718998316

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.382279734884168

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64911035489539

> <JCHEM_POLAR_SURFACE_AREA>
238.19999999999996

> <JCHEM_REFRACTIVITY>
170.73250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}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

$$$$

HMDB0301667
     RDKit          3D
Malvidin 3-(6''-caffeoyl-glucoside)
 78 82  0  0  0  0  0  0  0  0999 V2000
   -8.4081   -1.1589    2.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5257   -2.2485    2.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2133   -2.1194    1.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8310   -0.9222    1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5327   -0.7620    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740    0.5422    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712    1.4255    0.2827 O   0  0  0  0  0  3  0  0  0  0  0  0
   -5.0907    2.6295   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2019    3.4800   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0888    4.7547   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2161    5.5658   -0.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8754    5.1680   -1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678    4.3223   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971    4.8325   -1.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533    3.0399   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    2.1811   -0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218    0.8870   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798    0.0120   -0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726    0.2137   -0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2012    0.4522    0.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176    0.1270    0.6146 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2472    1.1085   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    0.8868   -0.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665    0.9344    0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    1.1967    1.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4653    0.4293   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7730    0.2561    0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1379    0.0196    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6461   -0.2982   -0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0145   -0.5419   -1.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7810   -0.3677   -1.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3118   -0.6893   -3.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4324   -0.1320   -1.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713   -1.3048    0.2200 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7093   -2.0832    1.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447   -1.8442   -0.8039 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6151   -2.4868   -1.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459   -0.8030   -1.3836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1909   -1.4913   -1.8742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818   -1.8302    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582   -3.0735    1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -4.1051    1.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681   -3.9864    1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3429   -3.1867    1.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7806   -4.3862    2.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9553   -0.3065    2.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3493   -1.4421    2.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6292   -0.8102    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5086   -0.0879    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1445    3.0983    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1038    5.2361   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7832    6.1696   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093    4.3814   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207    2.5347   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281    1.1997   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9226    0.2364    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349    2.1126    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975    1.2715   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4721    0.7749    1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8595    0.3651   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4068    0.5048    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8189    0.0732    1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6202   -0.4829   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7410   -0.7581   -4.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7539   -0.1896   -2.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387   -1.3564   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661   -1.6934    2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -2.6646   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -3.3648   -1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737   -0.3278   -2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729   -2.0445   -2.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819   -1.7528    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448   -3.5261    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135   -3.2640    1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3463   -4.9694    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7067   -4.4644    2.8749 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
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  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
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 15 16  1  0
 16 17  2  0
 17 18  1  0
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 20 21  1  0
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 23 24  1  0
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 26 27  2  0
 27 28  1  0
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 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 21 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
  5 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  2  0
 46 47  1  0
 46  3  1  0
 17  6  1  0
 40 19  1  0
 15  8  1  0
 35 28  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
  9 52  1  0
 11 53  1  0
 12 54  1  0
 14 55  1  0
 16 56  1  0
 19 57  1  0
 21 58  1  1
 22 59  1  0
 22 60  1  0
 26 61  1  0
 27 62  1  0
 29 63  1  0
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 32 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  6
 37 69  1  0
 38 70  1  1
 39 71  1  0
 40 72  1  6
 41 73  1  0
 42 74  1  0
 45 75  1  0
 45 76  1  0
 45 77  1  0
 47 78  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 23-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Malvidin 3-O-(6"-caffeoyl-glucoside)              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-SEP-17         0                                  
HETATM    1  H   UNK     0      -4.001  -8.470   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.335 -18.480   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+1
HETATM   31  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0       0.000  -6.160   0.000  0.00  0.00           H+0
HETATM   45  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   47  H   UNK     0      -1.334  -8.470   0.000  0.00  0.00           H+0
HETATM   48  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   50  H   UNK     0      -2.667  -6.160   0.000  0.00  0.00           H+0
HETATM   51  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17   49                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15    9                                                       
CONECT   17    2   18                                                       
CONECT   18   17   19   43                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   31                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   22   29                                                  
CONECT   29   28                                                            
CONECT   30   23   31                                                       
CONECT   31   30   20   32                                                  
CONECT   32   31   33   42                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   32                                                       
CONECT   43   18   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46    2   50   51                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

COMPND    HMDB0301667
HETATM    1  C1  UNL     1      -8.408  -1.159   2.408  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.526  -2.248   2.448  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.213  -2.119   1.948  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.831  -0.922   1.430  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.533  -0.762   0.925  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.174   0.542   0.355  1.00  0.00           C  
HETATM    7  O2  UNL     1      -5.171   1.425   0.283  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -5.091   2.629  -0.180  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.202   3.480  -0.211  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.089   4.755  -0.708  1.00  0.00           C  
HETATM   11  O3  UNL     1      -7.216   5.566  -0.721  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.875   5.168  -1.168  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.768   4.322  -1.137  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.597   4.833  -1.621  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.853   3.040  -0.645  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.764   2.181  -0.604  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.922   0.887  -0.089  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.880   0.012  -0.028  1.00  0.00           O  
HETATM   19  C14 UNL     1      -0.573   0.214  -0.438  1.00  0.00           C  
HETATM   20  O6  UNL     1       0.201   0.452   0.690  1.00  0.00           O  
HETATM   21  C15 UNL     1       1.518   0.127   0.615  1.00  0.00           C  
HETATM   22  C16 UNL     1       2.247   1.109  -0.243  1.00  0.00           C  
HETATM   23  O7  UNL     1       3.616   0.887  -0.387  1.00  0.00           O  
HETATM   24  C17 UNL     1       4.466   0.934   0.701  1.00  0.00           C  
HETATM   25  O8  UNL     1       3.975   1.197   1.859  1.00  0.00           O  
HETATM   26  C18 UNL     1       5.897   0.710   0.658  1.00  0.00           C  
HETATM   27  C19 UNL     1       6.465   0.429  -0.485  1.00  0.00           C  
HETATM   28  C20 UNL     1       7.886   0.194  -0.600  1.00  0.00           C  
HETATM   29  C21 UNL     1       8.773   0.256   0.448  1.00  0.00           C  
HETATM   30  C22 UNL     1      10.138   0.020   0.332  1.00  0.00           C  
HETATM   31  C23 UNL     1      10.646  -0.298  -0.907  1.00  0.00           C  
HETATM   32  O9  UNL     1      12.014  -0.542  -1.058  1.00  0.00           O  
HETATM   33  C24 UNL     1       9.781  -0.368  -1.974  1.00  0.00           C  
HETATM   34  O10 UNL     1      10.312  -0.689  -3.215  1.00  0.00           O  
HETATM   35  C25 UNL     1       8.432  -0.132  -1.849  1.00  0.00           C  
HETATM   36  C26 UNL     1       1.771  -1.305   0.220  1.00  0.00           C  
HETATM   37  O11 UNL     1       1.709  -2.083   1.392  1.00  0.00           O  
HETATM   38  C27 UNL     1       0.845  -1.844  -0.804  1.00  0.00           C  
HETATM   39  O12 UNL     1       1.615  -2.487  -1.786  1.00  0.00           O  
HETATM   40  C28 UNL     1      -0.046  -0.803  -1.384  1.00  0.00           C  
HETATM   41  O13 UNL     1      -1.191  -1.491  -1.874  1.00  0.00           O  
HETATM   42  C29 UNL     1      -3.682  -1.830   0.972  1.00  0.00           C  
HETATM   43  C30 UNL     1      -4.058  -3.074   1.503  1.00  0.00           C  
HETATM   44  O14 UNL     1      -3.171  -4.105   1.524  1.00  0.00           O  
HETATM   45  C31 UNL     1      -1.868  -3.986   1.028  1.00  0.00           C  
HETATM   46  C32 UNL     1      -5.343  -3.187   1.987  1.00  0.00           C  
HETATM   47  O15 UNL     1      -5.781  -4.386   2.526  1.00  0.00           O  
HETATM   48  H1  UNL     1      -7.955  -0.307   2.993  1.00  0.00           H  
HETATM   49  H2  UNL     1      -9.349  -1.442   2.905  1.00  0.00           H  
HETATM   50  H3  UNL     1      -8.629  -0.810   1.370  1.00  0.00           H  
HETATM   51  H4  UNL     1      -6.509  -0.088   1.402  1.00  0.00           H  
HETATM   52  H5  UNL     1      -7.144   3.098   0.167  1.00  0.00           H  
HETATM   53  H6  UNL     1      -8.104   5.236  -0.377  1.00  0.00           H  
HETATM   54  H7  UNL     1      -4.783   6.170  -1.560  1.00  0.00           H  
HETATM   55  H8  UNL     1      -1.709   4.381  -1.681  1.00  0.00           H  
HETATM   56  H9  UNL     1      -1.821   2.535  -0.970  1.00  0.00           H  
HETATM   57  H10 UNL     1      -0.528   1.200  -0.996  1.00  0.00           H  
HETATM   58  H11 UNL     1       1.923   0.236   1.662  1.00  0.00           H  
HETATM   59  H12 UNL     1       2.135   2.113   0.271  1.00  0.00           H  
HETATM   60  H13 UNL     1       1.798   1.271  -1.238  1.00  0.00           H  
HETATM   61  H14 UNL     1       6.472   0.775   1.549  1.00  0.00           H  
HETATM   62  H15 UNL     1       5.860   0.365  -1.404  1.00  0.00           H  
HETATM   63  H16 UNL     1       8.407   0.505   1.447  1.00  0.00           H  
HETATM   64  H17 UNL     1      10.819   0.073   1.171  1.00  0.00           H  
HETATM   65  H18 UNL     1      12.620  -0.483  -0.260  1.00  0.00           H  
HETATM   66  H19 UNL     1       9.741  -0.758  -4.041  1.00  0.00           H  
HETATM   67  H20 UNL     1       7.754  -0.190  -2.700  1.00  0.00           H  
HETATM   68  H21 UNL     1       2.839  -1.356  -0.109  1.00  0.00           H  
HETATM   69  H22 UNL     1       1.066  -1.693   2.052  1.00  0.00           H  
HETATM   70  H23 UNL     1       0.248  -2.665  -0.346  1.00  0.00           H  
HETATM   71  H24 UNL     1       1.960  -3.365  -1.445  1.00  0.00           H  
HETATM   72  H25 UNL     1       0.374  -0.328  -2.299  1.00  0.00           H  
HETATM   73  H26 UNL     1      -0.973  -2.045  -2.661  1.00  0.00           H  
HETATM   74  H27 UNL     1      -2.682  -1.753   0.594  1.00  0.00           H  
HETATM   75  H28 UNL     1      -1.945  -3.526   0.000  1.00  0.00           H  
HETATM   76  H29 UNL     1      -1.313  -3.264   1.653  1.00  0.00           H  
HETATM   77  H30 UNL     1      -1.346  -4.969   0.958  1.00  0.00           H  
HETATM   78  H31 UNL     1      -6.707  -4.464   2.875  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3
CONECT    3    4    4   46
CONECT    4    5   51
CONECT    5    6   42   42
CONECT    6    7    7   17
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   52
CONECT   10   11   12   12
CONECT   11   53
CONECT   12   13   54
CONECT   13   14   15   15
CONECT   14   55
CONECT   15   16
CONECT   16   17   17   56
CONECT   17   18
CONECT   18   19
CONECT   19   20   40   57
CONECT   20   21
CONECT   21   22   36   58
CONECT   22   23   59   60
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   27   61
CONECT   27   28   62
CONECT   28   29   29   35
CONECT   29   30   63
CONECT   30   31   31   64
CONECT   31   32   33
CONECT   32   65
CONECT   33   34   35   35
CONECT   34   66
CONECT   35   67
CONECT   36   37   38   68
CONECT   37   69
CONECT   38   39   40   70
CONECT   39   71
CONECT   40   41   72
CONECT   41   73
CONECT   42   43   74
CONECT   43   44   46   46
CONECT   44   45
CONECT   45   75   76   77
CONECT   46   47
CONECT   47   78
END

HMDB0301667
     RDKit          3D
Malvidin 3-(6''-caffeoyl-glucoside)
 78 82  0  0  0  0  0  0  0  0999 V2000
   -8.4081   -1.1589    2.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5257   -2.2485    2.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2133   -2.1194    1.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8310   -0.9222    1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5327   -0.7620    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740    0.5422    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712    1.4255    0.2827 O   0  0  0  0  0  3  0  0  0  0  0  0
   -5.0907    2.6295   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2019    3.4800   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0888    4.7547   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2161    5.5658   -0.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8754    5.1680   -1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678    4.3223   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971    4.8325   -1.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533    3.0399   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    2.1811   -0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218    0.8870   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798    0.0120   -0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726    0.2137   -0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2012    0.4522    0.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176    0.1270    0.6146 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2472    1.1085   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    0.8868   -0.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665    0.9344    0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    1.1967    1.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8969    0.7102    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4653    0.4293   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857    0.1938   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730    0.2561    0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1379    0.0196    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6461   -0.2982   -0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0145   -0.5419   -1.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7810   -0.3677   -1.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3118   -0.6893   -3.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4324   -0.1320   -1.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713   -1.3048    0.2200 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7093   -2.0832    1.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447   -1.8442   -0.8039 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6151   -2.4868   -1.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459   -0.8030   -1.3836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1909   -1.4913   -1.8742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818   -1.8302    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582   -3.0735    1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -4.1051    1.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681   -3.9864    1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3429   -3.1867    1.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7806   -4.3862    2.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9553   -0.3065    2.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3493   -1.4421    2.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6292   -0.8102    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5086   -0.0879    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1445    3.0983    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1038    5.2361   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7832    6.1696   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093    4.3814   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207    2.5347   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281    1.1997   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9226    0.2364    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349    2.1126    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975    1.2715   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4721    0.7749    1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8595    0.3651   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4068    0.5048    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8189    0.0732    1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6202   -0.4829   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7410   -0.7581   -4.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7539   -0.1896   -2.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387   -1.3564   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661   -1.6934    2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -2.6646   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -3.3648   -1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737   -0.3278   -2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729   -2.0445   -2.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819   -1.7528    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448   -3.5261    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135   -3.2640    1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3463   -4.9694    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7067   -4.4644    2.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  CHG  1   7   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₂H₃₁O₁₅

Average Molecular Weight

655.5795

Monoisotopic Molecular Weight

655.166295322

IUPAC Name

3-{[(3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}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,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C32H30O15/c1-42-22-8-15(9-23(43-2)27(22)38)31-24(12-17-19(35)10-16(33)11-21(17)45-31)46-32-30(41)29(40)28(39)25(47-32)13-44-26(37)6-4-14-3-5-18(34)20(36)7-14/h3-12,25,28-30,32,39-41H,13H2,1-2H3,(H4-,33,34,35,36,37,38)/p+1/t25-,28-,29+,30-,32?/m1/s1

InChI Key

LIEHUFTYLLDHTI-FCOFYTSKSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 3-O-p-coumaroyl glycosides

Alternative Parents

Substituents

Flavonoid 3-o-6-p-coumaroyl-glycoside
Anthocyanin
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Dimethoxybenzene
M-dimethoxybenzene
Methoxyphenol
1-benzopyran
Benzopyran
Styrene
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Catechol
Phenol
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Acetal
Polyol
Ether
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301667)

Food

Beverage

Fermented beverage

Grape wine (FooDB: FOOD00612)

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	3.31	ALOGPS
logP	3.3	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	6.38	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	238.2 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	170.73 m³·mol⁻¹	ChemAxon
Polarizability	63.93 Å³	ChemAxon
Number of Rings	5	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]+	245.663	32859911
AllCCS	[M+H-H2O]+	244.673	32859911
AllCCS	[M+Na]+	246.787	32859911
AllCCS	[M+NH4]+	246.542	32859911
AllCCS	[M-H]-	240.763	32859911
AllCCS	[M+Na-2H]-	243.233	32859911
AllCCS	[M+HCOO]-	246.077	32859911
DeepCCS	[M+H]+	221.608	30932474
DeepCCS	[M-H]-	219.342	30932474
DeepCCS	[M-2H]-	252.902	30932474
DeepCCS	[M+Na]+	227.348	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''-caffeoyl-glucoside) 10V, Positive-QTOF	splash10-0a4i-0000009000-2ea1184460a2fe16a812	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6''-caffeoyl-glucoside) 20V, Positive-QTOF	splash10-03dj-0000009000-be70571c73750a0eeca9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6''-caffeoyl-glucoside) 40V, Positive-QTOF	splash10-01r2-0904007000-94b783429efbf7a9ebb2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6''-caffeoyl-glucoside) 10V, Negative-QTOF	splash10-0udi-0000009000-e47df8dedcc95d46f7e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6''-caffeoyl-glucoside) 20V, Negative-QTOF	splash10-0w29-1000009000-7bdb330dd4a2ae5a952b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6''-caffeoyl-glucoside) 40V, Negative-QTOF	splash10-056r-8903003000-830865af547596267b1e	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

FDB000055

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

87966935

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''-caffeoyl-glucoside) (HMDB0301667)

MOL for HMDB0301667 (Malvidin 3-(6''-caffeoyl-glucoside))

3D MOL for HMDB0301667 (Malvidin 3-(6''-caffeoyl-glucoside))

3D SDF for HMDB0301667 (Malvidin 3-(6''-caffeoyl-glucoside))

3D-SDF for HMDB0301667 (Malvidin 3-(6''-caffeoyl-glucoside))

PDB for HMDB0301667 (Malvidin 3-(6''-caffeoyl-glucoside))

3D PDB for HMDB0301667 (Malvidin 3-(6''-caffeoyl-glucoside))

SMILES for HMDB0301667 (Malvidin 3-(6''-caffeoyl-glucoside))

INCHI for HMDB0301667 (Malvidin 3-(6''-caffeoyl-glucoside))

Structure for HMDB0301667 (Malvidin 3-(6''-caffeoyl-glucoside))

3D Structure for HMDB0301667 (Malvidin 3-(6''-caffeoyl-glucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra