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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 05:30:38 UTC

Update Date

2021-09-23 05:30:39 UTC

HMDB ID

HMDB0301992

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

Delphinidin 3-glucoside 5-(6''-malonylglucoside) is a member of the class of compounds known as anthocyanidin-5-o-glycosides. Anthocyanidin-5-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Delphinidin 3-glucoside 5-(6''-malonylglucoside) is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Delphinidin 3-glucoside 5-(6''-malonylglucoside) can be found in chicory, which makes delphinidin 3-glucoside 5-(6''-malonylglucoside) a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241212192D          

 50 54  0  0  0  0            999 V2000
   -3.5357   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068   -1.2375    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1068   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6778   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0366   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0366   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6778   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6778   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6791   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6791   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9647   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2502   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2502   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5357   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3936   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3936   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9659   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2515   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5370   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8225   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1081   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2515   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8225   -2.8875    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 28  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
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  1  0  0  0
 25 24  1  0  0  0  0
 24 31  1  6  0  0  0
 25 26  1  0  0  0  0
 25 32  1  1  0  0  0
 26 27  1  0  0  0  0
 26 29  1  6  0  0  0
 27 28  1  1  0  0  0
 30 33  1  0  0  0  0
 39 18  1  1  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 35 41  1  1  0  0  0
 37 36  1  0  0  0  0
 36 42  1  6  0  0  0
 37 38  1  0  0  0  0
 37 43  1  1  0  0  0
 38 39  1  0  0  0  0
 38 40  1  6  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

HMDB0301992
     RDKit          3D
Delphinidin 3-glucoside 5-(6''-malonylglucoside)
 83 87  0  0  0  0  0  0  0  0999 V2000
    9.3347    4.5377   -0.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3352    4.0864    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    4.8973    1.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9116    2.6977    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4235    2.6437    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7403    3.6962    0.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6991    1.4890    0.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798    1.4596    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7837    0.0450    1.0806 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4306   -0.0610    1.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821   -1.0977    0.2244 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6264   -1.2535    0.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -2.3741    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611   -3.5707    0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399   -4.6653    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843   -5.8547    1.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289   -4.6032    1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -3.3954    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743   -3.2576    0.7196 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.2134   -2.1626    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6608   -2.2573    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5069   -1.2228    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9099   -1.3668    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7106   -0.2752   -0.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5076   -2.5658    0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8799   -2.7541    0.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6558   -3.6295    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2580   -4.8445    0.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2942   -3.4749    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732   -1.0386    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140    0.1113   -0.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399    1.3218   -0.6909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7679    2.2330    0.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291    3.2519    0.0765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0988    2.8849    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4638    2.3860    1.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496    4.0552   -1.1199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0203    4.6923   -0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142    3.1812   -2.3140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2151    3.4579   -3.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258    1.7274   -2.0544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1152    1.1821   -2.9917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824   -1.1122    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135   -2.3047    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368   -0.7395   -1.1721 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8114   -1.3921   -2.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767   -1.1203   -1.1424 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7238   -0.5275   -2.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444   -0.8919    0.2165 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8148   -2.1105    0.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7984    5.9153    1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3583    2.0179   -0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2922    2.4050    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    2.1985    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0189    1.7372   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018   -0.1644    2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859   -2.0054    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5271   -3.6612    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701   -5.9755    2.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637   -5.4210    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1594   -0.2496   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7099   -0.3258   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5837   -2.0715    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6517   -5.6256    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6445   -4.3102    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    1.2183   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5090    3.9646    0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6668    3.8312   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3990    2.1490   -0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1676    1.7289    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0324    4.8522   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2965    4.1985   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276    3.5389   -2.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8976    4.0052   -2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9799    1.1698   -2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923    1.8621   -3.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429   -0.3071   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4232    0.3412   -1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495   -1.9271   -2.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0205   -2.2329   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3011   -0.6758   -3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5720   -0.4429    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9098   -1.8518    1.8509 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  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 20 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 30 43  1  0
 43 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
 44 13  1  0
 44 18  1  0
 29 21  1  0
 41 32  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  1
 11 57  1  1
 14 58  1  0
 16 59  1  0
 17 60  1  0
 22 61  1  0
 24 62  1  0
 26 63  1  0
 28 64  1  0
 29 65  1  0
 32 66  1  6
 34 67  1  1
 35 68  1  0
 35 69  1  0
 36 70  1  0
 37 71  1  6
 38 72  1  0
 39 73  1  6
 40 74  1  0
 41 75  1  6
 42 76  1  0
 43 77  1  0
 45 78  1  6
 46 79  1  0
 47 80  1  6
 48 81  1  0
 49 82  1  6
 50 83  1  0
M  CHG  1  19   1
M  END

  Mrv0541 02241212192D          

 50 54  0  0  0  0            999 V2000
   -3.5357   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068   -1.2375    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1068   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0366    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6778   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0366   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0366   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6778   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1068   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2502   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2502   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5357   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9659   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2515   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5370   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8225   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1081   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2515   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8225   -2.8875    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 28  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
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  1  0  0  0
 25 24  1  0  0  0  0
 24 31  1  6  0  0  0
 25 26  1  0  0  0  0
 25 32  1  1  0  0  0
 26 27  1  0  0  0  0
 26 29  1  6  0  0  0
 27 28  1  1  0  0  0
 30 33  1  0  0  0  0
 39 18  1  1  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 35 41  1  1  0  0  0
 37 36  1  0  0  0  0
 36 42  1  6  0  0  0
 37 38  1  0  0  0  0
 37 43  1  1  0  0  0
 38 39  1  0  0  0  0
 38 40  1  6  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>
HMDB0301992

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(C=C(O)C=C3O[C@@H]3O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]3O)[O+]=C2C2=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)30(49-17)48-16-5-11-14(46-28(16)9-1-12(33)21(38)13(34)2-9)3-10(32)4-15(11)47-29-27(44)25(42)23(40)18(50-29)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>
SQHCKWQREIIDPL-YEQKKNNOSA-O

> <FORMULA>
C30H33O20

> <MOLECULAR_WEIGHT>
713.571

> <EXACT_MASS>
713.156518496

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
66.45171643026379

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-3-{[(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>
0.50

> <JCHEM_LOGP>
-2.2722

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.612842715187576

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.32404757735744

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678966004708503

> <JCHEM_POLAR_SURFACE_AREA>
336.19

> <JCHEM_REFRACTIVITY>
165.87840000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-3-{[(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

$$$$

HMDB0301992
     RDKit          3D
Delphinidin 3-glucoside 5-(6''-malonylglucoside)
 83 87  0  0  0  0  0  0  0  0999 V2000
    9.3347    4.5377   -0.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3352    4.0864    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    4.8973    1.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9116    2.6977    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4235    2.6437    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7403    3.6962    0.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6991    1.4890    0.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798    1.4596    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7837    0.0450    1.0806 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4306   -0.0610    1.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821   -1.0977    0.2244 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6264   -1.2535    0.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -2.3741    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611   -3.5707    0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399   -4.6653    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843   -5.8547    1.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289   -4.6032    1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -3.3954    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743   -3.2576    0.7196 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.2134   -2.1626    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6608   -2.2573    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5069   -1.2228    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9099   -1.3668    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7106   -0.2752   -0.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5076   -2.5658    0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8799   -2.7541    0.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6558   -3.6295    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2580   -4.8445    0.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2942   -3.4749    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732   -1.0386    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140    0.1113   -0.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399    1.3218   -0.6909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7679    2.2330    0.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291    3.2519    0.0765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0988    2.8849    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4638    2.3860    1.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496    4.0552   -1.1199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0203    4.6923   -0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142    3.1812   -2.3140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2151    3.4579   -3.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258    1.7274   -2.0544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1152    1.1821   -2.9917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824   -1.1122    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135   -2.3047    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368   -0.7395   -1.1721 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8114   -1.3921   -2.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767   -1.1203   -1.1424 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7238   -0.5275   -2.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444   -0.8919    0.2165 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8148   -2.1105    0.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7984    5.9153    1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3583    2.0179   -0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2922    2.4050    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    2.1985    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0189    1.7372   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018   -0.1644    2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859   -2.0054    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5271   -3.6612    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701   -5.9755    2.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637   -5.4210    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1594   -0.2496   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7099   -0.3258   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5837   -2.0715    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6517   -5.6256    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6445   -4.3102    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    1.2183   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5090    3.9646    0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6668    3.8312   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3990    2.1490   -0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1676    1.7289    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0324    4.8522   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2965    4.1985   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276    3.5389   -2.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8976    4.0052   -2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9799    1.1698   -2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923    1.8621   -3.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429   -0.3071   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4232    0.3412   -1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495   -1.9271   -2.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0205   -2.2329   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3011   -0.6758   -3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5720   -0.4429    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9098   -1.8518    1.8509 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  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25 27  1  0
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 27 29  2  0
 20 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 30 43  1  0
 43 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
 44 13  1  0
 44 18  1  0
 29 21  1  0
 41 32  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  1
 11 57  1  1
 14 58  1  0
 16 59  1  0
 17 60  1  0
 22 61  1  0
 24 62  1  0
 26 63  1  0
 28 64  1  0
 29 65  1  0
 32 66  1  6
 34 67  1  1
 35 68  1  0
 35 69  1  0
 36 70  1  0
 37 71  1  6
 38 72  1  0
 39 73  1  6
 40 74  1  0
 41 75  1  6
 42 76  1  0
 43 77  1  0
 45 78  1  6
 46 79  1  0
 47 80  1  6
 48 81  1  0
 49 82  1  6
 50 83  1  0
M  CHG  1  19   1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.600  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.934  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.934  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.600  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.266  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.266  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.933  -2.310   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0      -3.933  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.599  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.599  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.265  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.068   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.265  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.068  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.402  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.402  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.267  -2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.600  -6.930   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.068   1.540   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.736   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.736  -3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.599  -7.700   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.599  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.265 -10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.068  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.068  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.265  -6.930   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.265  -5.390   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.402  -6.930   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.933 -10.010   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.265 -11.550   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.402 -10.010   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -3.933 -11.550   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -9.267  -6.930   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -10.601  -7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.601  -9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.267 -10.010   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.934  -9.240   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.934  -7.700   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.600 -10.010   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -11.935  -6.930   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -11.935 -10.010   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -9.267 -11.550   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -18.603  -7.700   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -17.269  -6.930   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -15.936  -7.700   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -14.602  -6.930   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -13.268  -7.700   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -17.269  -5.390   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -14.602  -5.390   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   28                                                  
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   39                                                       
CONECT   19   12                                                            
CONECT   20   16                                                            
CONECT   21   15                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27   29                                                  
CONECT   27   22   26   28                                                  
CONECT   28    9   27                                                       
CONECT   29   26                                                            
CONECT   30   23   33                                                       
CONECT   31   24                                                            
CONECT   32   25                                                            
CONECT   33   30                                                            
CONECT   34   35   39                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39   40                                                  
CONECT   39   18   34   38                                                  
CONECT   40   38                                                            
CONECT   41   35   48                                                       
CONECT   42   36                                                            
CONECT   43   37                                                            
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    HMDB0301992
HETATM    1  O1  UNL     1       9.335   4.538  -0.690  1.00  0.00           O  
HETATM    2  C1  UNL     1       9.335   4.086   0.463  1.00  0.00           C  
HETATM    3  O2  UNL     1       9.737   4.897   1.508  1.00  0.00           O  
HETATM    4  C2  UNL     1       8.912   2.698   0.721  1.00  0.00           C  
HETATM    5  C3  UNL     1       7.423   2.644   0.669  1.00  0.00           C  
HETATM    6  O3  UNL     1       6.740   3.696   0.429  1.00  0.00           O  
HETATM    7  O4  UNL     1       6.699   1.489   0.870  1.00  0.00           O  
HETATM    8  C4  UNL     1       5.280   1.460   0.816  1.00  0.00           C  
HETATM    9  C5  UNL     1       4.784   0.045   1.081  1.00  0.00           C  
HETATM   10  O5  UNL     1       3.431  -0.061   1.048  1.00  0.00           O  
HETATM   11  C6  UNL     1       2.982  -1.098   0.224  1.00  0.00           C  
HETATM   12  O6  UNL     1       1.626  -1.254   0.218  1.00  0.00           O  
HETATM   13  C7  UNL     1       0.897  -2.374   0.539  1.00  0.00           C  
HETATM   14  C8  UNL     1       1.461  -3.571   0.916  1.00  0.00           C  
HETATM   15  C9  UNL     1       0.640  -4.665   1.227  1.00  0.00           C  
HETATM   16  O7  UNL     1       1.284  -5.855   1.604  1.00  0.00           O  
HETATM   17  C10 UNL     1      -0.729  -4.603   1.173  1.00  0.00           C  
HETATM   18  C11 UNL     1      -1.294  -3.395   0.793  1.00  0.00           C  
HETATM   19  O8  UNL     1      -2.574  -3.258   0.720  1.00  0.00           O1+
HETATM   20  C12 UNL     1      -3.213  -2.163   0.373  1.00  0.00           C  
HETATM   21  C13 UNL     1      -4.661  -2.257   0.366  1.00  0.00           C  
HETATM   22  C14 UNL     1      -5.507  -1.223   0.084  1.00  0.00           C  
HETATM   23  C15 UNL     1      -6.910  -1.367   0.078  1.00  0.00           C  
HETATM   24  O9  UNL     1      -7.711  -0.275  -0.216  1.00  0.00           O  
HETATM   25  C16 UNL     1      -7.508  -2.566   0.357  1.00  0.00           C  
HETATM   26  O10 UNL     1      -8.880  -2.754   0.362  1.00  0.00           O  
HETATM   27  C17 UNL     1      -6.656  -3.630   0.646  1.00  0.00           C  
HETATM   28  O11 UNL     1      -7.258  -4.845   0.928  1.00  0.00           O  
HETATM   29  C18 UNL     1      -5.294  -3.475   0.648  1.00  0.00           C  
HETATM   30  C19 UNL     1      -2.473  -1.039   0.051  1.00  0.00           C  
HETATM   31  O12 UNL     1      -3.114   0.111  -0.313  1.00  0.00           O  
HETATM   32  C20 UNL     1      -2.540   1.322  -0.691  1.00  0.00           C  
HETATM   33  O13 UNL     1      -2.768   2.233   0.317  1.00  0.00           O  
HETATM   34  C21 UNL     1      -3.629   3.252   0.076  1.00  0.00           C  
HETATM   35  C22 UNL     1      -5.099   2.885   0.118  1.00  0.00           C  
HETATM   36  O14 UNL     1      -5.464   2.386   1.365  1.00  0.00           O  
HETATM   37  C23 UNL     1      -3.250   4.055  -1.120  1.00  0.00           C  
HETATM   38  O15 UNL     1      -2.020   4.692  -0.843  1.00  0.00           O  
HETATM   39  C24 UNL     1      -3.114   3.181  -2.314  1.00  0.00           C  
HETATM   40  O16 UNL     1      -4.215   3.458  -3.160  1.00  0.00           O  
HETATM   41  C25 UNL     1      -3.026   1.727  -2.054  1.00  0.00           C  
HETATM   42  O17 UNL     1      -2.115   1.182  -2.992  1.00  0.00           O  
HETATM   43  C26 UNL     1      -1.082  -1.112   0.107  1.00  0.00           C  
HETATM   44  C27 UNL     1      -0.513  -2.305   0.482  1.00  0.00           C  
HETATM   45  C28 UNL     1       3.537  -0.740  -1.172  1.00  0.00           C  
HETATM   46  O18 UNL     1       2.811  -1.392  -2.160  1.00  0.00           O  
HETATM   47  C29 UNL     1       4.977  -1.120  -1.142  1.00  0.00           C  
HETATM   48  O19 UNL     1       5.724  -0.527  -2.156  1.00  0.00           O  
HETATM   49  C30 UNL     1       5.544  -0.892   0.216  1.00  0.00           C  
HETATM   50  O20 UNL     1       5.815  -2.110   0.884  1.00  0.00           O  
HETATM   51  H1  UNL     1       9.798   5.915   1.387  1.00  0.00           H  
HETATM   52  H2  UNL     1       9.358   2.018  -0.037  1.00  0.00           H  
HETATM   53  H3  UNL     1       9.292   2.405   1.724  1.00  0.00           H  
HETATM   54  H4  UNL     1       4.866   2.198   1.504  1.00  0.00           H  
HETATM   55  H5  UNL     1       5.019   1.737  -0.224  1.00  0.00           H  
HETATM   56  H6  UNL     1       5.102  -0.164   2.147  1.00  0.00           H  
HETATM   57  H7  UNL     1       3.486  -2.005   0.602  1.00  0.00           H  
HETATM   58  H8  UNL     1       2.527  -3.661   0.969  1.00  0.00           H  
HETATM   59  H9  UNL     1       1.470  -5.976   2.593  1.00  0.00           H  
HETATM   60  H10 UNL     1      -1.364  -5.421   1.405  1.00  0.00           H  
HETATM   61  H11 UNL     1      -5.159  -0.250  -0.143  1.00  0.00           H  
HETATM   62  H12 UNL     1      -8.710  -0.326  -0.233  1.00  0.00           H  
HETATM   63  H13 UNL     1      -9.584  -2.071   0.172  1.00  0.00           H  
HETATM   64  H14 UNL     1      -6.652  -5.626   1.139  1.00  0.00           H  
HETATM   65  H15 UNL     1      -4.645  -4.310   0.875  1.00  0.00           H  
HETATM   66  H16 UNL     1      -1.427   1.218  -0.756  1.00  0.00           H  
HETATM   67  H17 UNL     1      -3.509   3.965   0.960  1.00  0.00           H  
HETATM   68  H18 UNL     1      -5.667   3.831  -0.012  1.00  0.00           H  
HETATM   69  H19 UNL     1      -5.399   2.149  -0.639  1.00  0.00           H  
HETATM   70  H20 UNL     1      -6.168   1.729   1.252  1.00  0.00           H  
HETATM   71  H21 UNL     1      -4.032   4.852  -1.239  1.00  0.00           H  
HETATM   72  H22 UNL     1      -1.296   4.198  -1.304  1.00  0.00           H  
HETATM   73  H23 UNL     1      -2.228   3.539  -2.897  1.00  0.00           H  
HETATM   74  H24 UNL     1      -4.898   4.005  -2.696  1.00  0.00           H  
HETATM   75  H25 UNL     1      -3.980   1.170  -2.281  1.00  0.00           H  
HETATM   76  H26 UNL     1      -1.792   1.862  -3.624  1.00  0.00           H  
HETATM   77  H27 UNL     1      -0.443  -0.307  -0.119  1.00  0.00           H  
HETATM   78  H28 UNL     1       3.423   0.341  -1.326  1.00  0.00           H  
HETATM   79  H29 UNL     1       3.449  -1.927  -2.731  1.00  0.00           H  
HETATM   80  H30 UNL     1       5.021  -2.233  -1.338  1.00  0.00           H  
HETATM   81  H31 UNL     1       5.301  -0.676  -3.015  1.00  0.00           H  
HETATM   82  H32 UNL     1       6.572  -0.443   0.067  1.00  0.00           H  
HETATM   83  H33 UNL     1       5.910  -1.852   1.851  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   44
CONECT   14   15   58
CONECT   15   16   17   17
CONECT   16   59
CONECT   17   18   60
CONECT   18   19   19   44
CONECT   19   20
CONECT   20   21   30   30
CONECT   21   22   22   29
CONECT   22   23   61
CONECT   23   24   25   25
CONECT   24   62
CONECT   25   26   27
CONECT   26   63
CONECT   27   28   29   29
CONECT   28   64
CONECT   29   65
CONECT   30   31   43
CONECT   31   32
CONECT   32   33   41   66
CONECT   33   34
CONECT   34   35   37   67
CONECT   35   36   68   69
CONECT   36   70
CONECT   37   38   39   71
CONECT   38   72
CONECT   39   40   41   73
CONECT   40   74
CONECT   41   42   75
CONECT   42   76
CONECT   43   44   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

HMDB0301992
     RDKit          3D
Delphinidin 3-glucoside 5-(6''-malonylglucoside)
 83 87  0  0  0  0  0  0  0  0999 V2000
    9.3347    4.5377   -0.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3352    4.0864    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    4.8973    1.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9116    2.6977    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4235    2.6437    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7403    3.6962    0.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6991    1.4890    0.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798    1.4596    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7837    0.0450    1.0806 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4306   -0.0610    1.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821   -1.0977    0.2244 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6264   -1.2535    0.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -2.3741    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611   -3.5707    0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399   -4.6653    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843   -5.8547    1.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289   -4.6032    1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -3.3954    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743   -3.2576    0.7196 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.2134   -2.1626    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6608   -2.2573    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5069   -1.2228    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9099   -1.3668    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7106   -0.2752   -0.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5076   -2.5658    0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8799   -2.7541    0.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6558   -3.6295    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2580   -4.8445    0.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2942   -3.4749    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732   -1.0386    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140    0.1113   -0.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399    1.3218   -0.6909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7679    2.2330    0.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291    3.2519    0.0765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0988    2.8849    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4638    2.3860    1.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496    4.0552   -1.1199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0203    4.6923   -0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142    3.1812   -2.3140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2151    3.4579   -3.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8148   -2.1105    0.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0189    1.7372   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018   -0.1644    2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4701   -5.9755    2.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6668    3.8312   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3990    2.1490   -0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1676    1.7289    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0324    4.8522   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2965    4.1985   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276    3.5389   -2.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8976    4.0052   -2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9799    1.1698   -2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9098   -1.8518    1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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M  CHG  1  19   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₃₃O₂₀

Average Molecular Weight

713.571

Monoisotopic Molecular Weight

713.156518496

IUPAC Name

5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-3-{[(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=CC3=C(C=C(O)C=C3O[C@@H]3O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]3O)[O+]=C2C2=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)30(49-17)48-16-5-11-14(46-28(16)9-1-12(33)21(38)13(34)2-9)3-10(32)4-15(11)47-29-27(44)25(42)23(40)18(50-29)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

SQHCKWQREIIDPL-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

Not Available

Exogenous (HMDB: HMDB0301992)

Food

Vegetable

Root vegetable

Chicory (FooDB: FOOD00049)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.5	ALOGPS
logP	-2.3	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.32	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	66.45 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]+	244.422	32859911
AllCCS	[M+H-H2O]+	243.86	32859911
AllCCS	[M+Na]+	245.027	32859911
AllCCS	[M+NH4]+	244.898	32859911
AllCCS	[M-H]-	243.815	32859911
AllCCS	[M+Na-2H]-	246.995	32859911
AllCCS	[M+HCOO]-	250.599	32859911
DeepCCS	[M+H]+	248.299	30932474
DeepCCS	[M-H]-	246.404	30932474
DeepCCS	[M-2H]-	280.255	30932474
DeepCCS	[M+Na]+	254.115	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-glucoside 5-(6''-malonylglucoside) 10V, Positive-QTOF	splash10-03xr-1100000900-48c6dd68853c9b2157f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-glucoside 5-(6''-malonylglucoside) 20V, Positive-QTOF	splash10-014j-2400009800-33df2c349f86fc913cb8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-glucoside 5-(6''-malonylglucoside) 40V, Positive-QTOF	splash10-03dm-9801001100-8d164ff0fce4628a3118	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-glucoside 5-(6''-malonylglucoside) 10V, Negative-QTOF	splash10-03di-3300000900-c20a20187ea93d42989e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-glucoside 5-(6''-malonylglucoside) 20V, Negative-QTOF	splash10-08fr-9500001400-daacf38f6a9361c03681	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-glucoside 5-(6''-malonylglucoside) 40V, Negative-QTOF	splash10-0k96-9400000000-e9828ce05c26bc195878	2016-08-04	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001723

KNApSAcK ID

Not Available

Chemspider ID

30780081

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11972329

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Delphinidin 3-glucoside 5-(6''-malonylglucoside) (HMDB0301992)

MOL for HMDB0301992 (Delphinidin 3-glucoside 5-(6''-malonylglucoside))

3D MOL for HMDB0301992 (Delphinidin 3-glucoside 5-(6''-malonylglucoside))

3D SDF for HMDB0301992 (Delphinidin 3-glucoside 5-(6''-malonylglucoside))

3D-SDF for HMDB0301992 (Delphinidin 3-glucoside 5-(6''-malonylglucoside))

PDB for HMDB0301992 (Delphinidin 3-glucoside 5-(6''-malonylglucoside))

3D PDB for HMDB0301992 (Delphinidin 3-glucoside 5-(6''-malonylglucoside))

SMILES for HMDB0301992 (Delphinidin 3-glucoside 5-(6''-malonylglucoside))

INCHI for HMDB0301992 (Delphinidin 3-glucoside 5-(6''-malonylglucoside))

Structure for HMDB0301992 (Delphinidin 3-glucoside 5-(6''-malonylglucoside))

3D Structure for HMDB0301992 (Delphinidin 3-glucoside 5-(6''-malonylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra