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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:28:57 UTC

Update Date

2022-03-07 02:56:24 UTC

HMDB ID

HMDB0039938

Secondary Accession Numbers

HMDB39938

Metabolite Identification

Common Name

Delphinidin 3-(6''-malonylglucoside) 5-glucoside

Description

Delphinidin 3-(6''-malonylglucoside) 5-glucoside belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Thus, delphinidin 3-(6''-malonylglucoside) 5-glucoside is considered to be a flavonoid. Delphinidin 3-(6''-malonylglucoside) 5-glucoside has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), herbs and spices, chicories (Cichorium intybus), coffee and coffee products, and robusta coffees (Coffea canephora). This could make delphinidin 3-(6''-malonylglucoside) 5-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Delphinidin 3-(6''-malonylglucoside) 5-glucoside.

Structure

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

  Mrv0541 04261302192D          

 50 54  0  0  0  0            999 V2000
   -5.9518   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6663   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6663   -2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9518   -2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2373   -2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2373   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229   -1.1196    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -4.5229   -2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084   -2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0939   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0939   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3807   -1.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9518   -3.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794    0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505    0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3807   -3.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0952   -4.0072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0952   -4.8322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3807   -5.2447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6663   -4.8322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6663   -4.0072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9518   -5.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8097   -3.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8097   -5.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3807   -6.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5241   -4.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084   -4.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084   -4.8321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0939   -5.2446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3794   -4.8322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3794   -4.0072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0939   -3.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0939   -2.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -3.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229   -5.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0939   -6.0696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -5.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5228   -8.9275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9353   -8.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5228   -7.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9353   -6.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5228   -6.0696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7603   -8.2131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7603   -6.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  9 39  1  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
 27 18  1  1  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  1  0  0  0
 25 24  1  0  0  0  0
 24 30  1  6  0  0  0
 25 26  1  0  0  0  0
 25 31  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  6  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 34 41  1  1  0  0  0
 36 35  1  0  0  0  0
 35 42  1  6  0  0  0
 36 37  1  0  0  0  0
 36 43  1  1  0  0  0
 37 38  1  0  0  0  0
 37 40  1  6  0  0  0
 38 39  1  1  0  0  0
 41 48  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 45 49  1  0  0  0  0
 47 50  2  0  0  0  0
M  CHG  1   7   1
M  END

HMDB0039938
     RDKit          3D
Delphinidin 3-(6''-malonylglucoside) 5-glucoside
 83 87  0  0  0  0  0  0  0  0999 V2000
    5.5152   -4.4483   -3.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6603   -4.1026   -2.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7627   -4.6490   -3.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692   -3.1388   -1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6584   -2.6849   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588   -3.1134   -1.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6069   -1.7766    0.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4363   -1.3041    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -0.5793   -0.3117 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4219   -0.1678    0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721    0.5419   -0.3339 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0100    1.5625    0.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164    1.8172    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947    0.9659    0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330    1.2446    1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6093    0.3958    0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470   -0.6692    0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2056   -1.6586   -0.2851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7606   -2.9510   -0.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011   -3.8181   -0.3624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5447   -5.2126    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819   -5.7194   -0.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842   -3.8780   -1.8776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7409   -4.8672   -2.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3214   -2.4973   -2.3425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3175   -2.3993   -3.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781   -1.5260   -1.8124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5848   -0.2086   -2.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8388    0.6650    1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157    1.7688    2.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2819    1.9892    2.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565    2.5962    2.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944    2.3416    2.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927    3.0971    2.3214 O   0  0  0  0  0  3  0  0  0  0  0  0
   -0.4608    2.8901    1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818    3.8315    2.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804    3.8192    1.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130    4.7686    2.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244    4.7182    1.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531    5.7909    3.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    6.7566    3.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426    5.8356    3.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938    6.8733    4.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    4.8868    3.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052    1.0734   -1.6609 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2936    0.3591   -2.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3581    1.2188   -1.8977 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7368    2.5150   -2.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344    0.7055   -0.7680 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5157    0.4536   -1.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5005   -5.0673   -2.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5885   -3.6565   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5538   -2.2708   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -2.0858    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381   -0.5572    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2713   -1.1877   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544   -0.1771   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473    0.1148    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319   -1.5520    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791   -3.4497    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4048   -5.8284   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515   -5.1821    1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345   -6.7126   -0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337   -4.0188   -2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2119   -5.5531   -2.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2975   -2.2723   -1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1504   -1.9539   -4.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845   -1.8446   -2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1180    0.1667   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6582    0.0246    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4983    1.5554    3.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0796    3.4706    3.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    3.0659    1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3964    3.9674    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959    7.4993    4.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1224    7.0068    4.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718    4.9867    3.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567    2.1080   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756   -0.6159   -2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.5743   -2.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955    2.6166   -3.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1774    1.4669    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8186    1.2502   -1.7069 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
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  2  0
 11 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49  9  1  0
 35 13  1  0
 44 36  1  0
 33 15  1  0
 27 18  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  6
 11 57  1  6
 14 58  1  0
 18 59  1  1
 20 60  1  1
 21 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  6
 24 65  1  0
 25 66  1  1
 26 67  1  0
 27 68  1  6
 28 69  1  0
 29 70  1  0
 31 71  1  0
 32 72  1  0
 37 73  1  0
 39 74  1  0
 41 75  1  0
 43 76  1  0
 44 77  1  0
 45 78  1  1
 46 79  1  0
 47 80  1  6
 48 81  1  0
 49 82  1  1
 50 83  1  0
M  CHG  1  34   1
M  END

  Mrv0541 04261302192D          

 50 54  0  0  0  0            999 V2000
   -5.9518   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6663   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6663   -2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9518   -2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2373   -2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2373   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229   -1.1196    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -4.5229   -2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0952   -4.0072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.3807   -5.2447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.6663   -4.0072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.5228   -7.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9353   -6.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5228   -6.0696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7603   -8.2131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7603   -6.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
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 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  9 39  1  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
 27 18  1  1  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 24  1  0  0  0  0
 24 30  1  6  0  0  0
 25 26  1  0  0  0  0
 25 31  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  6  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 34 41  1  1  0  0  0
 36 35  1  0  0  0  0
 35 42  1  6  0  0  0
 36 37  1  0  0  0  0
 36 43  1  1  0  0  0
 37 38  1  0  0  0  0
 37 40  1  6  0  0  0
 38 39  1  1  0  0  0
 41 48  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 45 49  1  0  0  0  0
 47 50  2  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
HMDB0039938

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C=C(O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)C(=[O+]3)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H32O20/c31-7-17-22(39)24(41)26(43)29(49-17)47-15-4-10(32)3-14-11(15)5-16(28(46-14)9-1-12(33)21(38)13(34)2-9)48-30-27(44)25(42)23(40)18(50-30)8-45-20(37)6-19(35)36/h1-5,17-18,22-27,29-31,39-44H,6-8H2,(H4-,32,33,34,35,36,38)/p+1/t17-,18-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1

> <INCHI_KEY>
KKMPMQKPBOCHRG-YEQKKNNOSA-O

> <FORMULA>
C30H33O20

> <MOLECULAR_WEIGHT>
713.571

> <EXACT_MASS>
713.156518496

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
66.2958478476717

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
-2.2722

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.612828382447817

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.291680664959328

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789695878870257

> <JCHEM_POLAR_SURFACE_AREA>
336.19

> <JCHEM_REFRACTIVITY>
165.87840000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039938
     RDKit          3D
Delphinidin 3-(6''-malonylglucoside) 5-glucoside
 83 87  0  0  0  0  0  0  0  0999 V2000
    5.5152   -4.4483   -3.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6603   -4.1026   -2.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7627   -4.6490   -3.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692   -3.1388   -1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6584   -2.6849   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588   -3.1134   -1.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6069   -1.7766    0.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4363   -1.3041    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -0.5793   -0.3117 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4219   -0.1678    0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721    0.5419   -0.3339 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0100    1.5625    0.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164    1.8172    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5330    1.2446    1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7409   -4.8672   -2.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5848   -0.2086   -2.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6944    2.3416    2.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4608    2.8901    1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818    3.8315    2.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804    3.8192    1.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130    4.7686    2.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244    4.7182    1.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3845    6.7566    3.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426    5.8356    3.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938    6.8733    4.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    4.8868    3.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052    1.0734   -1.6609 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2936    0.3591   -2.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3581    1.2188   -1.8977 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7368    2.5150   -2.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5157    0.4536   -1.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2547    3.0659    1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8186    1.2502   -1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
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 45 78  1  1
 46 79  1  0
 47 80  1  6
 48 81  1  0
 49 82  1  1
 50 83  1  0
M  CHG  1  34   1
M  END

HEADER    PROTEIN                                 26-APR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-13         0                                  
HETATM    1  C   UNK     0     -11.110  -2.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.444  -2.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.444  -4.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.110  -5.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.776  -4.400   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.776  -2.860   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.443  -2.090   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0      -8.443  -5.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.109  -4.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.109  -2.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.775  -2.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.442   0.220   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.775  -0.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.442  -2.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.108  -2.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.108  -0.550   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -13.777  -2.090   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -11.110  -6.710   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.442   1.760   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.774   0.220   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.774  -2.860   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -13.777  -6.710   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -15.111  -7.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.111  -9.020   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.777  -9.790   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.444  -9.020   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.444  -7.480   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -11.110  -9.790   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -16.445  -6.710   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -16.445  -9.790   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -13.777 -11.330   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -17.778  -7.480   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -7.109  -7.480   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -7.109  -9.020   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.775  -9.790   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.442  -9.020   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.442  -7.480   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.775  -6.710   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.775  -5.170   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -3.108  -6.710   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.443  -9.790   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.775 -11.330   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -3.108  -9.790   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -8.443 -16.665   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -9.213 -15.331   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.443 -13.997   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.213 -12.664   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -8.443 -11.330   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -10.753 -15.331   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -10.753 -12.664   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   39                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   19                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   12   15   20                                                  
CONECT   17    2                                                            
CONECT   18    4   27                                                       
CONECT   19   12                                                            
CONECT   20   16                                                            
CONECT   21   15                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   28                                                  
CONECT   27   18   22   26                                                  
CONECT   28   26                                                            
CONECT   29   23   32                                                       
CONECT   30   24                                                            
CONECT   31   25                                                            
CONECT   32   29                                                            
CONECT   33   34   38                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   38   40                                                  
CONECT   38   33   37   39                                                  
CONECT   39    9   38                                                       
CONECT   40   37                                                            
CONECT   41   34   48                                                       
CONECT   42   35                                                            
CONECT   43   36                                                            
CONECT   44   45                                                            
CONECT   45   44   46   49                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   41   47                                                       
CONECT   49   45                                                            
CONECT   50   47                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

COMPND    HMDB0039938
HETATM    1  O1  UNL     1       5.515  -4.448  -3.005  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.660  -4.103  -2.665  1.00  0.00           C  
HETATM    3  O2  UNL     1       7.763  -4.649  -3.344  1.00  0.00           O  
HETATM    4  C2  UNL     1       6.969  -3.139  -1.576  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.658  -2.685  -0.995  1.00  0.00           C  
HETATM    6  O3  UNL     1       4.559  -3.113  -1.439  1.00  0.00           O  
HETATM    7  O4  UNL     1       5.607  -1.777   0.053  1.00  0.00           O  
HETATM    8  C4  UNL     1       4.436  -1.304   0.648  1.00  0.00           C  
HETATM    9  C5  UNL     1       3.524  -0.579  -0.312  1.00  0.00           C  
HETATM   10  O5  UNL     1       2.422  -0.168   0.369  1.00  0.00           O  
HETATM   11  C6  UNL     1       1.472   0.542  -0.334  1.00  0.00           C  
HETATM   12  O6  UNL     1       1.010   1.562   0.491  1.00  0.00           O  
HETATM   13  C7  UNL     1      -0.216   1.817   1.013  1.00  0.00           C  
HETATM   14  C8  UNL     1      -1.295   0.966   0.723  1.00  0.00           C  
HETATM   15  C9  UNL     1      -2.533   1.245   1.267  1.00  0.00           C  
HETATM   16  C10 UNL     1      -3.609   0.396   0.978  1.00  0.00           C  
HETATM   17  O7  UNL     1      -3.347  -0.669   0.162  1.00  0.00           O  
HETATM   18  C11 UNL     1      -4.206  -1.659  -0.285  1.00  0.00           C  
HETATM   19  O8  UNL     1      -3.761  -2.951  -0.029  1.00  0.00           O  
HETATM   20  C12 UNL     1      -4.801  -3.818  -0.362  1.00  0.00           C  
HETATM   21  C13 UNL     1      -4.545  -5.213   0.157  1.00  0.00           C  
HETATM   22  O9  UNL     1      -3.382  -5.719  -0.377  1.00  0.00           O  
HETATM   23  C14 UNL     1      -4.884  -3.878  -1.878  1.00  0.00           C  
HETATM   24  O10 UNL     1      -5.741  -4.867  -2.317  1.00  0.00           O  
HETATM   25  C15 UNL     1      -5.321  -2.497  -2.343  1.00  0.00           C  
HETATM   26  O11 UNL     1      -5.318  -2.399  -3.726  1.00  0.00           O  
HETATM   27  C16 UNL     1      -4.278  -1.526  -1.812  1.00  0.00           C  
HETATM   28  O12 UNL     1      -4.585  -0.209  -2.097  1.00  0.00           O  
HETATM   29  C17 UNL     1      -4.839   0.665   1.512  1.00  0.00           C  
HETATM   30  C18 UNL     1      -5.016   1.769   2.332  1.00  0.00           C  
HETATM   31  O13 UNL     1      -6.282   1.989   2.842  1.00  0.00           O  
HETATM   32  C19 UNL     1      -3.956   2.596   2.610  1.00  0.00           C  
HETATM   33  C20 UNL     1      -2.694   2.342   2.077  1.00  0.00           C  
HETATM   34  O14 UNL     1      -1.693   3.097   2.321  1.00  0.00           O1+
HETATM   35  C21 UNL     1      -0.461   2.890   1.830  1.00  0.00           C  
HETATM   36  C22 UNL     1       0.582   3.832   2.193  1.00  0.00           C  
HETATM   37  C23 UNL     1       1.880   3.819   1.797  1.00  0.00           C  
HETATM   38  C24 UNL     1       2.813   4.769   2.204  1.00  0.00           C  
HETATM   39  O15 UNL     1       4.124   4.718   1.776  1.00  0.00           O  
HETATM   40  C25 UNL     1       2.453   5.791   3.049  1.00  0.00           C  
HETATM   41  O16 UNL     1       3.384   6.757   3.468  1.00  0.00           O  
HETATM   42  C26 UNL     1       1.143   5.836   3.472  1.00  0.00           C  
HETATM   43  O17 UNL     1       0.794   6.873   4.325  1.00  0.00           O  
HETATM   44  C27 UNL     1       0.238   4.887   3.057  1.00  0.00           C  
HETATM   45  C28 UNL     1       1.905   1.073  -1.661  1.00  0.00           C  
HETATM   46  O18 UNL     1       1.294   0.359  -2.707  1.00  0.00           O  
HETATM   47  C29 UNL     1       3.358   1.219  -1.898  1.00  0.00           C  
HETATM   48  O19 UNL     1       3.737   2.515  -2.281  1.00  0.00           O  
HETATM   49  C30 UNL     1       4.234   0.706  -0.768  1.00  0.00           C  
HETATM   50  O20 UNL     1       5.516   0.454  -1.207  1.00  0.00           O  
HETATM   51  H1  UNL     1       8.501  -5.067  -2.782  1.00  0.00           H  
HETATM   52  H2  UNL     1       7.589  -3.657  -0.829  1.00  0.00           H  
HETATM   53  H3  UNL     1       7.554  -2.271  -1.942  1.00  0.00           H  
HETATM   54  H4  UNL     1       3.867  -2.086   1.181  1.00  0.00           H  
HETATM   55  H5  UNL     1       4.738  -0.557   1.422  1.00  0.00           H  
HETATM   56  H6  UNL     1       3.271  -1.188  -1.203  1.00  0.00           H  
HETATM   57  H7  UNL     1       0.654  -0.177  -0.537  1.00  0.00           H  
HETATM   58  H8  UNL     1      -1.147   0.115   0.088  1.00  0.00           H  
HETATM   59  H9  UNL     1      -5.232  -1.552   0.087  1.00  0.00           H  
HETATM   60  H10 UNL     1      -5.779  -3.450   0.006  1.00  0.00           H  
HETATM   61  H11 UNL     1      -5.405  -5.828  -0.125  1.00  0.00           H  
HETATM   62  H12 UNL     1      -4.452  -5.182   1.264  1.00  0.00           H  
HETATM   63  H13 UNL     1      -3.334  -6.713  -0.248  1.00  0.00           H  
HETATM   64  H14 UNL     1      -3.834  -4.019  -2.233  1.00  0.00           H  
HETATM   65  H15 UNL     1      -5.212  -5.553  -2.817  1.00  0.00           H  
HETATM   66  H16 UNL     1      -6.297  -2.272  -1.892  1.00  0.00           H  
HETATM   67  H17 UNL     1      -6.150  -1.954  -4.003  1.00  0.00           H  
HETATM   68  H18 UNL     1      -3.284  -1.845  -2.190  1.00  0.00           H  
HETATM   69  H19 UNL     1      -5.118   0.167  -1.348  1.00  0.00           H  
HETATM   70  H20 UNL     1      -5.658   0.025   1.298  1.00  0.00           H  
HETATM   71  H21 UNL     1      -6.498   1.555   3.740  1.00  0.00           H  
HETATM   72  H22 UNL     1      -4.080   3.471   3.254  1.00  0.00           H  
HETATM   73  H23 UNL     1       2.255   3.066   1.140  1.00  0.00           H  
HETATM   74  H24 UNL     1       4.396   3.967   1.152  1.00  0.00           H  
HETATM   75  H25 UNL     1       3.096   7.499   4.090  1.00  0.00           H  
HETATM   76  H26 UNL     1      -0.122   7.007   4.695  1.00  0.00           H  
HETATM   77  H27 UNL     1      -0.772   4.987   3.430  1.00  0.00           H  
HETATM   78  H28 UNL     1       1.457   2.108  -1.757  1.00  0.00           H  
HETATM   79  H29 UNL     1       1.376  -0.616  -2.553  1.00  0.00           H  
HETATM   80  H30 UNL     1       3.641   0.574  -2.784  1.00  0.00           H  
HETATM   81  H31 UNL     1       3.695   2.617  -3.247  1.00  0.00           H  
HETATM   82  H32 UNL     1       4.177   1.467   0.039  1.00  0.00           H  
HETATM   83  H33 UNL     1       5.819   1.250  -1.707  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   51
CONECT    4    5   52   53
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   54   55
CONECT    9   10   49   56
CONECT   10   11
CONECT   11   12   45   57
CONECT   12   13
CONECT   13   14   14   35
CONECT   14   15   58
CONECT   15   16   16   33
CONECT   16   17   29
CONECT   17   18
CONECT   18   19   27   59
CONECT   19   20
CONECT   20   21   23   60
CONECT   21   22   61   62
CONECT   22   63
CONECT   23   24   25   64
CONECT   24   65
CONECT   25   26   27   66
CONECT   26   67
CONECT   27   28   68
CONECT   28   69
CONECT   29   30   30   70
CONECT   30   31   32
CONECT   31   71
CONECT   32   33   33   72
CONECT   33   34
CONECT   34   35   35
CONECT   35   36
CONECT   36   37   37   44
CONECT   37   38   73
CONECT   38   39   40   40
CONECT   39   74
CONECT   40   41   42
CONECT   41   75
CONECT   42   43   44   44
CONECT   43   76
CONECT   44   77
CONECT   45   46   47   78
CONECT   46   79
CONECT   47   48   49   80
CONECT   48   81
CONECT   49   50   82
CONECT   50   83
END

HMDB0039938
     RDKit          3D
Delphinidin 3-(6''-malonylglucoside) 5-glucoside
 83 87  0  0  0  0  0  0  0  0999 V2000
    5.5152   -4.4483   -3.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6603   -4.1026   -2.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7627   -4.6490   -3.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692   -3.1388   -1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6584   -2.6849   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588   -3.1134   -1.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6069   -1.7766    0.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4363   -1.3041    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -0.5793   -0.3117 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4219   -0.1678    0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721    0.5419   -0.3339 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0100    1.5625    0.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164    1.8172    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947    0.9659    0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330    1.2446    1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6093    0.3958    0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470   -0.6692    0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2056   -1.6586   -0.2851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7606   -2.9510   -0.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011   -3.8181   -0.3624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5447   -5.2126    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819   -5.7194   -0.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842   -3.8780   -1.8776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7409   -4.8672   -2.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3214   -2.4973   -2.3425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3175   -2.3993   -3.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781   -1.5260   -1.8124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5848   -0.2086   -2.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8388    0.6650    1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157    1.7688    2.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2819    1.9892    2.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565    2.5962    2.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944    2.3416    2.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927    3.0971    2.3214 O   0  0  0  0  0  3  0  0  0  0  0  0
   -0.4608    2.8901    1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818    3.8315    2.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804    3.8192    1.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130    4.7686    2.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244    4.7182    1.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531    5.7909    3.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    6.7566    3.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426    5.8356    3.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938    6.8733    4.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    4.8868    3.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052    1.0734   -1.6609 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2936    0.3591   -2.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3581    1.2188   -1.8977 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7368    2.5150   -2.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344    0.7055   -0.7680 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5157    0.4536   -1.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5005   -5.0673   -2.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5885   -3.6565   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5538   -2.2708   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -2.0858    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381   -0.5572    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2713   -1.1877   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544   -0.1771   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473    0.1148    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319   -1.5520    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791   -3.4497    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4048   -5.8284   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515   -5.1821    1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345   -6.7126   -0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337   -4.0188   -2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2119   -5.5531   -2.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2975   -2.2723   -1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1504   -1.9539   -4.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845   -1.8446   -2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1180    0.1667   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6582    0.0246    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4983    1.5554    3.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0796    3.4706    3.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    3.0659    1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3964    3.9674    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959    7.4993    4.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1224    7.0068    4.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718    4.9867    3.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567    2.1080   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756   -0.6159   -2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.5743   -2.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955    2.6166   -3.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1774    1.4669    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8186    1.2502   -1.7069 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
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
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 40 42  1  0
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 42 44  2  0
 11 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49  9  1  0
 35 13  1  0
 44 36  1  0
 33 15  1  0
 27 18  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  6
 11 57  1  6
 14 58  1  0
 18 59  1  1
 20 60  1  1
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 22 63  1  0
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 25 66  1  1
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 27 68  1  6
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 29 70  1  0
 31 71  1  0
 32 72  1  0
 37 73  1  0
 39 74  1  0
 41 75  1  0
 43 76  1  0
 44 77  1  0
 45 78  1  1
 46 79  1  0
 47 80  1  6
 48 81  1  0
 49 82  1  1
 50 83  1  0
M  CHG  1  34   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₃₃O₂₀

Average Molecular Weight

713.571

Monoisotopic Molecular Weight

713.156518496

IUPAC Name

3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C=C(O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)C(=[O+]3)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C30H32O20/c31-7-17-22(39)24(41)26(43)29(49-17)47-15-4-10(32)3-14-11(15)5-16(28(46-14)9-1-12(33)21(38)13(34)2-9)48-30-27(44)25(42)23(40)18(50-30)8-45-20(37)6-19(35)36/h1-5,17-18,22-27,29-31,39-44H,6-8H2,(H4-,32,33,34,35,36,38)/p+1/t17-,18-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1

InChI Key

KKMPMQKPBOCHRG-YEQKKNNOSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-5-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039938)
Cytoplasm (HMDB: HMDB0039938)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039938)

Source

Exogenous

Exogenous (HMDB: HMDB0039938)

Food

Food (HMDB: HMDB0039938)

Vegetable

Root vegetable

Chicory (FooDB: FOOD00049)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0039938)
Coffea (HMDB: HMDB0039938)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039938)

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
Water Solubility	1.1 g/L	ALOGPS
logP	0.51	ALOGPS
logP	-2.3	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	336.19 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	165.88 m³·mol⁻¹	ChemAxon
Polarizability	66.3 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
DeepCCS	[M+H]+	248.534	30932474
DeepCCS	[M-H]-	246.639	30932474
DeepCCS	[M-2H]-	280.554	30932474
DeepCCS	[M+Na]+	254.515	30932474
AllCCS	[M+H]+	244.4	32859911
AllCCS	[M+H-H2O]+	243.8	32859911
AllCCS	[M+NH4]+	244.9	32859911
AllCCS	[M+Na]+	245.0	32859911
AllCCS	[M-H]-	243.8	32859911
AllCCS	[M+Na-2H]-	246.9	32859911
AllCCS	[M+HCOO]-	250.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Delphinidin 3-(6''-malonylglucoside) 5-glucoside	OC[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C=C(O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)C(=[O+]3)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	7858.0	Standard polar	33892256
Delphinidin 3-(6''-malonylglucoside) 5-glucoside	OC[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C=C(O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)C(=[O+]3)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	5435.8	Standard non polar	33892256
Delphinidin 3-(6''-malonylglucoside) 5-glucoside	OC[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C=C(O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)C(=[O+]3)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	6366.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside 10V, Positive-QTOF	splash10-03xr-1100000900-cbc7ef02c168be55af1c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside 20V, Positive-QTOF	splash10-014j-2400009800-caf3dde1d42a9dc476d1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside 40V, Positive-QTOF	splash10-03dm-8900011100-2cb8f2e0e127f407757c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside 10V, Negative-QTOF	splash10-03di-2200000900-44313ea9c03b8b94a4ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside 20V, Negative-QTOF	splash10-08fr-9500001400-ae2c70b761f534387f3a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside 40V, Negative-QTOF	splash10-0pbc-9300000000-6f0934a478bfd573147d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside 10V, Positive-QTOF	splash10-014i-0101921100-74d7401577e9443087a6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside 20V, Positive-QTOF	splash10-0fr2-0102934100-ace7e4799b3082ad1ca4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-(6''-malonylglucoside) 5-glucoside 40V, Positive-QTOF	splash10-00kk-4910751100-6a5ceacd57e5e94eefd6	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB019600

KNApSAcK ID

Not Available

Chemspider ID

30777385

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11972332

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Delphinidin 3-(6''-malonylglucoside) 5-glucoside (HMDB0039938)

MOL for HMDB0039938 (Delphinidin 3-(6''-malonylglucoside) 5-glucoside)

3D MOL for HMDB0039938 (Delphinidin 3-(6''-malonylglucoside) 5-glucoside)

3D SDF for HMDB0039938 (Delphinidin 3-(6''-malonylglucoside) 5-glucoside)

3D-SDF for HMDB0039938 (Delphinidin 3-(6''-malonylglucoside) 5-glucoside)

PDB for HMDB0039938 (Delphinidin 3-(6''-malonylglucoside) 5-glucoside)

3D PDB for HMDB0039938 (Delphinidin 3-(6''-malonylglucoside) 5-glucoside)

SMILES for HMDB0039938 (Delphinidin 3-(6''-malonylglucoside) 5-glucoside)

INCHI for HMDB0039938 (Delphinidin 3-(6''-malonylglucoside) 5-glucoside)

Structure for HMDB0039938 (Delphinidin 3-(6''-malonylglucoside) 5-glucoside)

3D Structure for HMDB0039938 (Delphinidin 3-(6''-malonylglucoside) 5-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra