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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 04:57:19 UTC

Update Date

2021-09-22 04:57:20 UTC

HMDB ID

HMDB0301668

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cyanidin 3-O-(6''-malonyl-3''-glucosyl-glucoside)

Description

Cyanidin 3-(6''-malonyllaminaribioside) 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. Cyanidin 3-(6''-malonyllaminaribioside) is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Cyanidin 3-(6''-malonyllaminaribioside) can be found in garden onion, which makes cyanidin 3-(6''-malonyllaminaribioside) a potential biomarker for the consumption of this food product.

Structure

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

Cyanidin 3-0-(6"-malonyl-3"-glucosyl-glucoside)
  Mrv1652309231717562D          

 59 63  0  0  1  0            999 V2000
    0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    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    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 H   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
    1.4289    4.9499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  9  8  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 40 47  1  0  0  0  0
 25 48  1  0  0  0  0
  9 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  6  0  0  0
  6 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  1  0  0  0
 51 54  1  0  0  0  0
 54 55  1  1  0  0  0
 54 56  1  6  0  0  0
 54 57  1  0  0  0  0
  2 57  1  0  0  0  0
 57 58  1  6  0  0  0
 57 59  1  6  0  0  0
M  CHG  1  38   1
M  END

HMDB0301668
     RDKit          3D
Cyanidin 3-O-(6''-malonyl-3''-glucosyl-glucoside)
 82 86  0  0  0  0  0  0  0  0999 V2000
   -0.5788    7.8677   -1.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051    7.7204   -0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221    8.7393   -1.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    6.4752   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036    5.5729   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164    6.1074    0.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369    4.2406   -0.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022    3.4567   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196    2.0588   -0.7190 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9499    1.3822   -0.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804    0.0534   -0.8293 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1079   -0.5310   -0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -0.3907    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785    0.4260    1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323    0.5091    2.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    1.3191    3.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031    2.0106    3.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    1.4060    4.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439    0.7133    4.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1968    0.8111    4.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582   -0.0873    2.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066   -0.1882    2.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2659   -0.9240    0.9889 O   0  0  0  0  0  3  0  0  0  0  0  0
    4.2861   -1.0579    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016   -1.9542   -1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7728   -2.7162   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1561   -3.5369   -2.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840   -3.6349   -3.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7798   -4.4726   -4.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295   -2.8943   -3.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110   -2.9441   -4.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304   -2.0514   -2.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193   -0.7279   -0.2516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3058   -1.9788   -0.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656   -0.0573   -0.4979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4184   -0.6196    0.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -1.3649   -0.0411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7164   -0.7552    0.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6197   -1.6034   -0.4767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8938   -0.9169   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6892   -1.8884   -1.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8793   -2.8243    0.3704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3860   -3.8530   -0.4121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6394   -3.2308    1.1433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7260   -2.7868    2.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794   -2.7563    0.4723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9347   -3.6649   -0.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370    1.4029   -0.1696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5680    2.0650   -0.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883    8.8859   -2.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695    5.9477   -1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287    6.7183    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    3.3575    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578    3.9500   -0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176    2.1179   -1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215    0.1806   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    0.9760    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495    2.5950    4.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798    2.0372    5.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545    0.1533    5.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508   -0.6573    2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729   -2.6307   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0597   -4.0987   -1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1948   -4.5113   -5.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046   -3.4530   -5.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198   -1.4958   -2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057   -0.9562    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245   -2.7087   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964   -0.2949   -1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874   -1.3997   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1190   -1.9366   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4773   -0.4898   -0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7330   -0.1364   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1288   -2.4552   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6569   -2.5536    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8090   -4.5727    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165   -4.3313    1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2943   -1.9946    2.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822   -2.8085    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381   -4.5763   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    1.4414    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269    1.7750   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 11 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 35 48  1  0
 48 49  1  0
 48  9  1  0
 24 13  1  0
 32 25  1  0
 46 37  1  0
 22 15  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  6
 11 56  1  6
 14 57  1  0
 17 58  1  0
 18 59  1  0
 20 60  1  0
 21 61  1  0
 26 62  1  0
 27 63  1  0
 29 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  1
 34 68  1  0
 35 69  1  6
 37 70  1  6
 39 71  1  6
 40 72  1  0
 40 73  1  0
 41 74  1  0
 42 75  1  1
 43 76  1  0
 44 77  1  1
 45 78  1  0
 46 79  1  1
 47 80  1  0
 48 81  1  1
 49 82  1  0
M  CHG  1  23   1
M  END

Cyanidin 3-0-(6"-malonyl-3"-glucosyl-glucoside)
  Mrv1652309231717562D          

 59 63  0  0  1  0            999 V2000
    0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    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    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.4289    2.4749    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
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   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 H   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
    1.4289    4.9499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  9  8  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 40 47  1  0  0  0  0
 25 48  1  0  0  0  0
  9 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  6  0  0  0
  6 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  1  0  0  0
 51 54  1  0  0  0  0
 54 55  1  1  0  0  0
 54 56  1  6  0  0  0
 54 57  1  0  0  0  0
  2 57  1  0  0  0  0
 57 58  1  6  0  0  0
 57 59  1  6  0  0  0
M  CHG  1  38   1
M  END
> <DATABASE_ID>
HMDB0301668

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(O[C@@]2([H])[C@]([H])(O)[C@@]([H])(COC(=O)CC(O)=O)O[C@@]([H])(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)[C@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C30H32O19/c31-8-18-22(39)24(41)25(42)29(47-18)49-28-23(40)19(9-44-21(38)7-20(36)37)48-30(26(28)43)46-17-6-12-14(34)4-11(32)5-16(12)45-27(17)10-1-2-13(33)15(35)3-10/h1-6,18-19,22-26,28-31,39-43H,7-9H2,(H4-,32,33,34,35,36,37)/p+1/t18-,19-,22-,23-,24+,25-,26-,28+,29+,30-/m1/s1

> <INCHI_KEY>
RLENKWQMUNAYFI-OMGJKZNISA-O

> <FORMULA>
C30H33O19

> <MOLECULAR_WEIGHT>
697.5716

> <EXACT_MASS>
697.161603874

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
64.88990519685053

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
-1.4411999999999994

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.388606944420364

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.232713206752682

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678621634540093

> <JCHEM_POLAR_SURFACE_AREA>
315.96

> <JCHEM_REFRACTIVITY>
164.16640000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301668
     RDKit          3D
Cyanidin 3-O-(6''-malonyl-3''-glucosyl-glucoside)
 82 86  0  0  0  0  0  0  0  0999 V2000
   -0.5788    7.8677   -1.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051    7.7204   -0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221    8.7393   -1.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    6.4752   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036    5.5729   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164    6.1074    0.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369    4.2406   -0.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022    3.4567   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196    2.0588   -0.7190 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9499    1.3822   -0.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804    0.0534   -0.8293 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1079   -0.5310   -0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -0.3907    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785    0.4260    1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323    0.5091    2.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    1.3191    3.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031    2.0106    3.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    1.4060    4.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439    0.7133    4.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1968    0.8111    4.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582   -0.0873    2.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066   -0.1882    2.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2659   -0.9240    0.9889 O   0  0  0  0  0  3  0  0  0  0  0  0
    4.2861   -1.0579    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016   -1.9542   -1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7728   -2.7162   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1561   -3.5369   -2.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840   -3.6349   -3.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7798   -4.4726   -4.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295   -2.8943   -3.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110   -2.9441   -4.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304   -2.0514   -2.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193   -0.7279   -0.2516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3058   -1.9788   -0.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656   -0.0573   -0.4979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4184   -0.6196    0.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -1.3649   -0.0411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7164   -0.7552    0.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6197   -1.6034   -0.4767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8938   -0.9169   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6892   -1.8884   -1.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8793   -2.8243    0.3704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3860   -3.8530   -0.4121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6394   -3.2308    1.1433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7260   -2.7868    2.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794   -2.7563    0.4723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9347   -3.6649   -0.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370    1.4029   -0.1696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5680    2.0650   -0.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883    8.8859   -2.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695    5.9477   -1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287    6.7183    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    3.3575    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578    3.9500   -0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176    2.1179   -1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215    0.1806   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    0.9760    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495    2.5950    4.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798    2.0372    5.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545    0.1533    5.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508   -0.6573    2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729   -2.6307   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0597   -4.0987   -1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1948   -4.5113   -5.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046   -3.4530   -5.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198   -1.4958   -2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057   -0.9562    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245   -2.7087   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964   -0.2949   -1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874   -1.3997   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1190   -1.9366   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4773   -0.4898   -0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7330   -0.1364   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1288   -2.4552   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6569   -2.5536    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8090   -4.5727    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165   -4.3313    1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2943   -1.9946    2.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822   -2.8085    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381   -4.5763   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    1.4414    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269    1.7750   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 11 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 35 48  1  0
 48 49  1  0
 48  9  1  0
 24 13  1  0
 32 25  1  0
 46 37  1  0
 22 15  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  6
 11 56  1  6
 14 57  1  0
 17 58  1  0
 18 59  1  0
 20 60  1  0
 21 61  1  0
 26 62  1  0
 27 63  1  0
 29 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  1
 34 68  1  0
 35 69  1  6
 37 70  1  6
 39 71  1  6
 40 72  1  0
 40 73  1  0
 41 74  1  0
 42 75  1  1
 43 76  1  0
 44 77  1  1
 45 78  1  0
 46 79  1  1
 47 80  1  0
 48 81  1  1
 49 82  1  0
M  CHG  1  23   1
M  END

HEADER    PROTEIN                                 23-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Cyanidin 3-0-(6"-malonyl-3"-glucosyl-glucoside)   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-SEP-17         0                                  
HETATM    1  H   UNK     0       1.334  10.010   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       4.001   5.390   0.000  0.00  0.00           H+0
HETATM    8  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       1.334   5.390   0.000  0.00  0.00           H+0
HETATM   13  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0      -2.667   3.080   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+1
HETATM   39  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   50  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   52  H   UNK     0       5.335   7.700   0.000  0.00  0.00           H+0
HETATM   53  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   55  H   UNK     0       4.001  10.010   0.000  0.00  0.00           H+0
HETATM   56  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   58  H   UNK     0       2.667   7.700   0.000  0.00  0.00           H+0
HETATM   59  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5   57                                             
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8   51                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11   48                                             
CONECT   10    9                                                            
CONECT   11    9   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15   16   24                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   14   25                                                       
CONECT   25   24   26   27   48                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   39                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   30   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   28   40                                                  
CONECT   40   39   41   47                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   40                                                       
CONECT   48   25    9   49   50                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51    6   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51   55   56   57                                             
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   54    2   58   59                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  126    0
END

COMPND    HMDB0301668
HETATM    1  O1  UNL     1      -0.579   7.868  -1.196  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.805   7.720  -0.968  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.722   8.739  -1.289  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.373   6.475  -0.352  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.204   5.573  -0.089  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.216   6.107   0.486  1.00  0.00           O  
HETATM    7  O4  UNL     1      -1.237   4.241  -0.470  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.102   3.457  -0.183  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.220   2.059  -0.719  1.00  0.00           C  
HETATM   10  O5  UNL     1       0.950   1.382  -0.341  1.00  0.00           O  
HETATM   11  C6  UNL     1       0.880   0.053  -0.829  1.00  0.00           C  
HETATM   12  O6  UNL     1       2.108  -0.531  -0.646  1.00  0.00           O  
HETATM   13  C7  UNL     1       3.096  -0.391   0.253  1.00  0.00           C  
HETATM   14  C8  UNL     1       2.978   0.426   1.390  1.00  0.00           C  
HETATM   15  C9  UNL     1       4.032   0.509   2.260  1.00  0.00           C  
HETATM   16  C10 UNL     1       3.896   1.319   3.375  1.00  0.00           C  
HETATM   17  O7  UNL     1       2.703   2.011   3.561  1.00  0.00           O  
HETATM   18  C11 UNL     1       4.957   1.406   4.258  1.00  0.00           C  
HETATM   19  C12 UNL     1       6.144   0.713   4.065  1.00  0.00           C  
HETATM   20  O8  UNL     1       7.197   0.811   4.956  1.00  0.00           O  
HETATM   21  C13 UNL     1       6.258  -0.087   2.949  1.00  0.00           C  
HETATM   22  C14 UNL     1       5.207  -0.188   2.051  1.00  0.00           C  
HETATM   23  O9  UNL     1       5.266  -0.924   0.989  1.00  0.00           O1+
HETATM   24  C15 UNL     1       4.286  -1.058   0.093  1.00  0.00           C  
HETATM   25  C16 UNL     1       4.602  -1.954  -1.030  1.00  0.00           C  
HETATM   26  C17 UNL     1       5.773  -2.716  -0.990  1.00  0.00           C  
HETATM   27  C18 UNL     1       6.156  -3.537  -2.030  1.00  0.00           C  
HETATM   28  C19 UNL     1       5.384  -3.635  -3.164  1.00  0.00           C  
HETATM   29  O10 UNL     1       5.780  -4.473  -4.226  1.00  0.00           O  
HETATM   30  C20 UNL     1       4.230  -2.894  -3.220  1.00  0.00           C  
HETATM   31  O11 UNL     1       3.411  -2.944  -4.314  1.00  0.00           O  
HETATM   32  C21 UNL     1       3.830  -2.051  -2.160  1.00  0.00           C  
HETATM   33  C22 UNL     1      -0.219  -0.728  -0.252  1.00  0.00           C  
HETATM   34  O12 UNL     1      -0.306  -1.979  -0.875  1.00  0.00           O  
HETATM   35  C23 UNL     1      -1.566  -0.057  -0.498  1.00  0.00           C  
HETATM   36  O13 UNL     1      -2.418  -0.620   0.459  1.00  0.00           O  
HETATM   37  C24 UNL     1      -3.451  -1.365  -0.041  1.00  0.00           C  
HETATM   38  O14 UNL     1      -4.716  -0.755   0.169  1.00  0.00           O  
HETATM   39  C25 UNL     1      -5.620  -1.603  -0.477  1.00  0.00           C  
HETATM   40  C26 UNL     1      -6.894  -0.917  -0.899  1.00  0.00           C  
HETATM   41  O15 UNL     1      -7.689  -1.888  -1.526  1.00  0.00           O  
HETATM   42  C27 UNL     1      -5.879  -2.824   0.370  1.00  0.00           C  
HETATM   43  O16 UNL     1      -6.386  -3.853  -0.412  1.00  0.00           O  
HETATM   44  C28 UNL     1      -4.639  -3.231   1.143  1.00  0.00           C  
HETATM   45  O17 UNL     1      -4.726  -2.787   2.467  1.00  0.00           O  
HETATM   46  C29 UNL     1      -3.379  -2.756   0.472  1.00  0.00           C  
HETATM   47  O18 UNL     1      -2.935  -3.665  -0.501  1.00  0.00           O  
HETATM   48  C30 UNL     1      -1.437   1.403  -0.170  1.00  0.00           C  
HETATM   49  O19 UNL     1      -2.568   2.065  -0.609  1.00  0.00           O  
HETATM   50  H1  UNL     1      -2.988   8.886  -2.274  1.00  0.00           H  
HETATM   51  H2  UNL     1      -3.070   5.948  -1.009  1.00  0.00           H  
HETATM   52  H3  UNL     1      -2.829   6.718   0.636  1.00  0.00           H  
HETATM   53  H4  UNL     1       0.113   3.358   0.905  1.00  0.00           H  
HETATM   54  H5  UNL     1       0.758   3.950  -0.687  1.00  0.00           H  
HETATM   55  H6  UNL     1      -0.318   2.118  -1.830  1.00  0.00           H  
HETATM   56  H7  UNL     1       0.721   0.181  -1.945  1.00  0.00           H  
HETATM   57  H8  UNL     1       2.077   0.976   1.579  1.00  0.00           H  
HETATM   58  H9  UNL     1       2.649   2.595   4.393  1.00  0.00           H  
HETATM   59  H10 UNL     1       4.880   2.037   5.149  1.00  0.00           H  
HETATM   60  H11 UNL     1       7.255   0.153   5.751  1.00  0.00           H  
HETATM   61  H12 UNL     1       7.151  -0.657   2.726  1.00  0.00           H  
HETATM   62  H13 UNL     1       6.373  -2.631  -0.086  1.00  0.00           H  
HETATM   63  H14 UNL     1       7.060  -4.099  -1.956  1.00  0.00           H  
HETATM   64  H15 UNL     1       5.195  -4.511  -5.039  1.00  0.00           H  
HETATM   65  H16 UNL     1       3.505  -3.453  -5.147  1.00  0.00           H  
HETATM   66  H17 UNL     1       2.920  -1.496  -2.280  1.00  0.00           H  
HETATM   67  H18 UNL     1      -0.106  -0.956   0.836  1.00  0.00           H  
HETATM   68  H19 UNL     1       0.024  -2.709  -0.267  1.00  0.00           H  
HETATM   69  H20 UNL     1      -1.896  -0.295  -1.507  1.00  0.00           H  
HETATM   70  H21 UNL     1      -3.387  -1.400  -1.171  1.00  0.00           H  
HETATM   71  H22 UNL     1      -5.119  -1.937  -1.419  1.00  0.00           H  
HETATM   72  H23 UNL     1      -7.477  -0.490  -0.050  1.00  0.00           H  
HETATM   73  H24 UNL     1      -6.733  -0.136  -1.658  1.00  0.00           H  
HETATM   74  H25 UNL     1      -7.129  -2.455  -2.112  1.00  0.00           H  
HETATM   75  H26 UNL     1      -6.657  -2.554   1.114  1.00  0.00           H  
HETATM   76  H27 UNL     1      -6.809  -4.573   0.154  1.00  0.00           H  
HETATM   77  H28 UNL     1      -4.617  -4.331   1.180  1.00  0.00           H  
HETATM   78  H29 UNL     1      -5.294  -1.995   2.567  1.00  0.00           H  
HETATM   79  H30 UNL     1      -2.582  -2.808   1.272  1.00  0.00           H  
HETATM   80  H31 UNL     1      -2.838  -4.576  -0.071  1.00  0.00           H  
HETATM   81  H32 UNL     1      -1.342   1.441   0.957  1.00  0.00           H  
HETATM   82  H33 UNL     1      -3.327   1.775  -0.002  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   50
CONECT    4    5   51   52
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   53   54
CONECT    9   10   48   55
CONECT   10   11
CONECT   11   12   33   56
CONECT   12   13
CONECT   13   14   14   24
CONECT   14   15   57
CONECT   15   16   16   22
CONECT   16   17   18
CONECT   17   58
CONECT   18   19   19   59
CONECT   19   20   21
CONECT   20   60
CONECT   21   22   22   61
CONECT   22   23
CONECT   23   24   24
CONECT   24   25
CONECT   25   26   26   32
CONECT   26   27   62
CONECT   27   28   28   63
CONECT   28   29   30
CONECT   29   64
CONECT   30   31   32   32
CONECT   31   65
CONECT   32   66
CONECT   33   34   35   67
CONECT   34   68
CONECT   35   36   48   69
CONECT   36   37
CONECT   37   38   46   70
CONECT   38   39
CONECT   39   40   42   71
CONECT   40   41   72   73
CONECT   41   74
CONECT   42   43   44   75
CONECT   43   76
CONECT   44   45   46   77
CONECT   45   78
CONECT   46   47   79
CONECT   47   80
CONECT   48   49   81
CONECT   49   82
END

HMDB0301668
     RDKit          3D
Cyanidin 3-O-(6''-malonyl-3''-glucosyl-glucoside)
 82 86  0  0  0  0  0  0  0  0999 V2000
   -0.5788    7.8677   -1.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051    7.7204   -0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221    8.7393   -1.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    6.4752   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  23   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₃₃O₁₉

Average Molecular Weight

697.5716

Monoisotopic Molecular Weight

697.161603874

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]1(CO)O[C@@]([H])(O[C@@]2([H])[C@]([H])(O)[C@@]([H])(COC(=O)CC(O)=O)O[C@@]([H])(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)[C@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C30H32O19/c31-8-18-22(39)24(41)25(42)29(47-18)49-28-23(40)19(9-44-21(38)7-20(36)37)48-30(26(28)43)46-17-6-12-14(34)4-11(32)5-16(12)45-27(17)10-1-2-13(33)15(35)3-10/h1-6,18-19,22-26,28-31,39-43H,7-9H2,(H4-,32,33,34,35,36,37)/p+1/t18-,19-,22-,23-,24+,25-,26-,28+,29+,30-/m1/s1

InChI Key

RLENKWQMUNAYFI-OMGJKZNISA-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
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Catechol
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
1,3-dicarbonyl compound
Oxane
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Primary alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	0.83	ALOGPS
logP	-1.4	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	315.96 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	164.17 m³·mol⁻¹	ChemAxon
Polarizability	64.89 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]+	243.433	32859911
AllCCS	[M+H-H2O]+	242.797	32859911
AllCCS	[M+Na]+	244.129	32859911
AllCCS	[M+NH4]+	243.98	32859911
AllCCS	[M-H]-	241.501	32859911
AllCCS	[M+Na-2H]-	244.423	32859911
AllCCS	[M+HCOO]-	247.75	32859911
DeepCCS	[M+H]+	238.091	30932474
DeepCCS	[M-H]-	236.196	30932474
DeepCCS	[M-2H]-	269.92	30932474
DeepCCS	[M+Na]+	244.047	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 - Cyanidin 3-O-(6''-malonyl-3''-glucosyl-glucoside) 10V, Positive-QTOF	splash10-0002-1100009000-bfb6963b75043541ee35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6''-malonyl-3''-glucosyl-glucoside) 20V, Positive-QTOF	splash10-000t-1200009000-a9d6e78b63ee84274b2e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6''-malonyl-3''-glucosyl-glucoside) 40V, Positive-QTOF	splash10-01ow-9711012000-5d86b9b822d9df27232f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6''-malonyl-3''-glucosyl-glucoside) 10V, Negative-QTOF	splash10-0002-3200009000-1b96671f42fe3765e2ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6''-malonyl-3''-glucosyl-glucoside) 20V, Negative-QTOF	splash10-0bvj-9800004000-6e487cb11ae5c165a337	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6''-malonyl-3''-glucosyl-glucoside) 40V, Negative-QTOF	splash10-054o-9600000000-04e4198770cc5e28ae92	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

FDB000064

KNApSAcK ID

Not Available

Chemspider ID

30780057

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101666798

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 Cyanidin 3-O-(6''-malonyl-3''-glucosyl-glucoside) (HMDB0301668)

MOL for HMDB0301668 (Cyanidin 3-O-(6''-malonyl-3''-glucosyl-glucoside))

3D MOL for HMDB0301668 (Cyanidin 3-O-(6''-malonyl-3''-glucosyl-glucoside))

3D SDF for HMDB0301668 (Cyanidin 3-O-(6''-malonyl-3''-glucosyl-glucoside))

3D-SDF for HMDB0301668 (Cyanidin 3-O-(6''-malonyl-3''-glucosyl-glucoside))

PDB for HMDB0301668 (Cyanidin 3-O-(6''-malonyl-3''-glucosyl-glucoside))

3D PDB for HMDB0301668 (Cyanidin 3-O-(6''-malonyl-3''-glucosyl-glucoside))

SMILES for HMDB0301668 (Cyanidin 3-O-(6''-malonyl-3''-glucosyl-glucoside))

INCHI for HMDB0301668 (Cyanidin 3-O-(6''-malonyl-3''-glucosyl-glucoside))

Structure for HMDB0301668 (Cyanidin 3-O-(6''-malonyl-3''-glucosyl-glucoside))

3D Structure for HMDB0301668 (Cyanidin 3-O-(6''-malonyl-3''-glucosyl-glucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra