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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:27:33 UTC

Update Date

2021-09-24 03:27:34 UTC

HMDB ID

HMDB0303637

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Delphinidin 3-rutinoside 5-glucoside

Description

Delphinidin 3-rutinoside 5-glucoside 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-rutinoside 5-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Delphinidin 3-rutinoside 5-glucoside can be found in eggplant, which makes delphinidin 3-rutinoside 5-glucoside a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241217332D          

 54 59  0  0  0  0            999 V2000
    1.0712   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -2.6813    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.3575   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 37  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 42  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 50  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 52  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 54  1  0  0  0  0
 52 53  1  0  0  0  0
M  CHG  1  36   1
M  END

HMDB0303637
     RDKit          3D
Delphinidin 3-rutinoside 5-glucoside
 95100  0  0  0  0  0  0  0  0999 V2000
   -5.1584   -4.7385    1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3546   -3.6048    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3627   -2.6802    0.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7112   -1.3821    0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249   -0.5705    1.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008    0.4747    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5128    1.4615    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277    1.0013    0.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603    2.1364    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    2.1172   -0.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095    2.1621   -0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548    1.0250   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930    0.9938   -1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6313   -0.1538   -1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012   -1.1394   -0.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512   -2.1237   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709   -3.1722   -0.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262   -4.2159   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288   -3.9397    0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -5.1437    1.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995   -4.8745    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336   -5.5224   -0.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568   -3.8124    1.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993   -3.4343    2.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1150   -2.6944    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -1.6754    1.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096   -0.1983   -2.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    0.8775   -3.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    0.8171   -3.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090    1.9976   -3.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    2.0401   -2.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580    3.0697   -2.5070 O   0  0  0  0  0  3  0  0  0  0  0  0
    2.2297    3.1779   -1.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    4.4073   -1.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196    5.1211   -3.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    6.3416   -3.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    7.0062   -4.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443    6.9091   -2.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548    8.1445   -2.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118    6.2606   -1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    6.8334   -0.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116    5.0119   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1529    2.3178    1.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675    1.7888    2.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    1.6155    2.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    0.2319    2.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5752    2.0589    1.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667    3.4519    1.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8076   -1.3023    2.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5842   -2.1908    3.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0531   -1.8211    1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2434   -0.8806    0.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7579   -3.1270    0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3046   -3.2015   -0.6925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223   -4.6298    2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0965   -5.7348    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0743   -4.7818    2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1682   -4.1087   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2114   -0.9707    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4697   -0.0112   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6027    0.9696    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652    2.3160   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451    2.9922    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    0.1802   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532   -1.8848    0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053   -5.0166   -0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642   -3.1685    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464   -3.7536    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271   -4.9773    2.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175   -5.6115    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2858   -6.3536    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5941   -4.2883    2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709   -3.2943    3.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8896   -3.1290    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809   -1.2757    0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4255   -1.0959   -2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1420    1.1515   -3.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5343    2.8362   -3.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    4.6865   -3.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919    6.5672   -5.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553    8.7023   -3.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259    7.7305   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311    4.5934   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314    3.3909    2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234    0.9142    2.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    1.9442    3.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -0.1719    3.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907    1.7077    2.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4944    3.7165    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0298   -0.2815    2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2767   -2.0257    3.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9405   -1.7704    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5072   -1.2943   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3702   -3.8968    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1883   -4.1259   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  2  0
  9 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
  4 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53  2  1  0
 47  7  1  0
 33 11  1  0
 42 34  1  0
 31 13  1  0
 25 16  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  4 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  9 63  1  0
 12 64  1  0
 16 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 21 70  1  0
 22 71  1  0
 23 72  1  0
 24 73  1  0
 25 74  1  0
 26 75  1  0
 27 76  1  0
 29 77  1  0
 30 78  1  0
 35 79  1  0
 37 80  1  0
 39 81  1  0
 41 82  1  0
 42 83  1  0
 43 84  1  0
 44 85  1  0
 45 86  1  0
 46 87  1  0
 47 88  1  0
 48 89  1  0
 49 90  1  0
 50 91  1  0
 51 92  1  0
 52 93  1  0
 53 94  1  0
 54 95  1  0
M  CHG  1  32   1
M  END

  Mrv0541 02241217332D          

 54 59  0  0  0  0            999 V2000
    1.0712   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -2.6813    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.3575   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 37  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 42  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 50  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 52  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 54  1  0  0  0  0
 52 53  1  0  0  0  0
M  CHG  1  36   1
M  END
> <DATABASE_ID>
HMDB0303637

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OC3=CC4=C(OC5OC(CO)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O21/c1-9-20(38)24(42)27(45)31(49-9)48-8-19-23(41)26(44)29(47)33(54-19)52-17-6-12-15(50-30(17)10-2-13(36)21(39)14(37)3-10)4-11(35)5-16(12)51-32-28(46)25(43)22(40)18(7-34)53-32/h2-6,9,18-20,22-29,31-34,38,40-47H,7-8H2,1H3,(H3-,35,36,37,39)/p+1

> <INCHI_KEY>
BMDKCVRDDZIEMR-UHFFFAOYSA-O

> <FORMULA>
C33H41O21

> <MOLECULAR_WEIGHT>
773.666

> <EXACT_MASS>
773.214033374

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
73.94450041244124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-3.591800000000001

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.582554916882625

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.612642414236486

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678957597563917

> <JCHEM_POLAR_SURFACE_AREA>
351.74000000000007

> <JCHEM_REFRACTIVITY>
181.2524

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303637
     RDKit          3D
Delphinidin 3-rutinoside 5-glucoside
 95100  0  0  0  0  0  0  0  0999 V2000
   -5.1584   -4.7385    1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3546   -3.6048    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3627   -2.6802    0.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7112   -1.3821    0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249   -0.5705    1.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008    0.4747    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5128    1.4615    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277    1.0013    0.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603    2.1364    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    2.1172   -0.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095    2.1621   -0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548    1.0250   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930    0.9938   -1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6313   -0.1538   -1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012   -1.1394   -0.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512   -2.1237   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709   -3.1722   -0.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262   -4.2159   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288   -3.9397    0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -5.1437    1.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995   -4.8745    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336   -5.5224   -0.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568   -3.8124    1.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993   -3.4343    2.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1150   -2.6944    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -1.6754    1.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096   -0.1983   -2.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    0.8775   -3.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    0.8171   -3.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090    1.9976   -3.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    2.0401   -2.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580    3.0697   -2.5070 O   0  0  0  0  0  3  0  0  0  0  0  0
    2.2297    3.1779   -1.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    4.4073   -1.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196    5.1211   -3.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    6.3416   -3.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    7.0062   -4.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443    6.9091   -2.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548    8.1445   -2.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118    6.2606   -1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    6.8334   -0.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116    5.0119   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1529    2.3178    1.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675    1.7888    2.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    1.6155    2.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    0.2319    2.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5752    2.0589    1.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667    3.4519    1.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8076   -1.3023    2.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5842   -2.1908    3.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0531   -1.8211    1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2434   -0.8806    0.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7579   -3.1270    0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3046   -3.2015   -0.6925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223   -4.6298    2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0965   -5.7348    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0743   -4.7818    2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1682   -4.1087   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2114   -0.9707    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4697   -0.0112   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6027    0.9696    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652    2.3160   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451    2.9922    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    0.1802   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532   -1.8848    0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053   -5.0166   -0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642   -3.1685    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464   -3.7536    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271   -4.9773    2.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175   -5.6115    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2858   -6.3536    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5941   -4.2883    2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709   -3.2943    3.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8896   -3.1290    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809   -1.2757    0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4255   -1.0959   -2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1420    1.1515   -3.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5343    2.8362   -3.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    4.6865   -3.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919    6.5672   -5.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553    8.7023   -3.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259    7.7305   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311    4.5934   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314    3.3909    2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234    0.9142    2.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    1.9442    3.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -0.1719    3.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907    1.7077    2.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4944    3.7165    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0298   -0.2815    2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2767   -2.0257    3.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9405   -1.7704    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5072   -1.2943   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3702   -3.8968    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1883   -4.1259   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  2  0
  9 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
  4 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53  2  1  0
 47  7  1  0
 33 11  1  0
 42 34  1  0
 31 13  1  0
 25 16  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  4 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  9 63  1  0
 12 64  1  0
 16 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 21 70  1  0
 22 71  1  0
 23 72  1  0
 24 73  1  0
 25 74  1  0
 26 75  1  0
 27 76  1  0
 29 77  1  0
 30 78  1  0
 35 79  1  0
 37 80  1  0
 39 81  1  0
 41 82  1  0
 42 83  1  0
 43 84  1  0
 44 85  1  0
 45 86  1  0
 46 87  1  0
 47 88  1  0
 48 89  1  0
 49 90  1  0
 50 91  1  0
 51 92  1  0
 52 93  1  0
 53 94  1  0
 54 95  1  0
M  CHG  1  32   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  O   UNK     0       2.000  -1.925   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.000  -0.385   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.334   0.385   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.334   1.925   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.669   2.695   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.669   4.235   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.001   5.005   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.336   4.235   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.668   5.005   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.003   4.235   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.667  -0.385   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.667   0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.667   1.925   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.000   2.695   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.000   4.235   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.669   7.315   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.001   6.545   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.336   7.315   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.668   6.545   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.003   7.315   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.667   2.695   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.336   8.855   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.334  -8.855   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.334  -7.315   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.000  -6.545   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.000  -5.005   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.334  -4.235   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.669  -5.005   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.001  -4.235   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.669  -6.545   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.001  -7.315   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.001  -5.005   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.669  -4.235   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.334  -5.005   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.002  -4.235   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.667  -5.005   0.000  0.00  0.00           O+1
HETATM   37  C   UNK     0       0.667  -4.235   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.667  -2.695   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.667  -1.925   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.002  -2.695   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.334  -1.925   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.669  -2.695   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.334  -0.385   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.669   0.385   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.001  -0.385   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -7.336   0.385   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.670  -0.385   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -10.003   0.385   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -3.334   2.695   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.669   1.925   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.001   2.695   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.336   1.925   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -8.670   2.695   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -6.001   4.235   0.000  0.00  0.00           O+0
CONECT    1    2   38                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12    2   11   13                                                  
CONECT   13   12   14   21                                                  
CONECT   14    4   13   15                                                  
CONECT   15   14                                                            
CONECT   16   17                                                            
CONECT   17    7   16   18                                                  
CONECT   18   17   19   22                                                  
CONECT   19    9   18   20                                                  
CONECT   20   19                                                            
CONECT   21   13                                                            
CONECT   22   18                                                            
CONECT   23   24                                                            
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   37                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   24   28   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   32   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   26   36   38                                                  
CONECT   38    1   37   39                                                  
CONECT   39   38   40                                                       
CONECT   40   35   39   41                                                  
CONECT   41   40   42   43                                                  
CONECT   42   33   41                                                       
CONECT   43   41   44                                                       
CONECT   44   43   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   52                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   50                                                            
CONECT   50   44   49   51                                                  
CONECT   51   50   52   54                                                  
CONECT   52   46   51   53                                                  
CONECT   53   52                                                            
CONECT   54   51                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

COMPND    HMDB0303637
HETATM    1  C1  UNL     1      -5.158  -4.738   1.662  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.355  -3.605   0.659  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.363  -2.680   0.785  1.00  0.00           O  
HETATM    4  C3  UNL     1      -4.711  -1.382   0.945  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.625  -0.571   1.242  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.601   0.475   0.357  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.513   1.461   0.479  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.228   1.001   0.267  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.360   2.136   0.433  1.00  0.00           C  
HETATM   10  O4  UNL     1       0.728   2.117  -0.252  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.809   2.162  -0.978  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.655   1.025  -0.923  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.793   0.994  -1.668  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.631  -0.154  -1.613  1.00  0.00           C  
HETATM   15  O5  UNL     1       4.301  -1.139  -0.855  1.00  0.00           O  
HETATM   16  C11 UNL     1       3.951  -2.124  -0.082  1.00  0.00           C  
HETATM   17  O6  UNL     1       3.371  -3.172  -0.843  1.00  0.00           O  
HETATM   18  C12 UNL     1       2.926  -4.216  -0.073  1.00  0.00           C  
HETATM   19  C13 UNL     1       1.729  -3.940   0.775  1.00  0.00           C  
HETATM   20  O7  UNL     1       1.451  -5.144   1.466  1.00  0.00           O  
HETATM   21  C14 UNL     1       3.999  -4.874   0.769  1.00  0.00           C  
HETATM   22  O8  UNL     1       4.934  -5.522  -0.032  1.00  0.00           O  
HETATM   23  C15 UNL     1       4.657  -3.812   1.603  1.00  0.00           C  
HETATM   24  O9  UNL     1       3.899  -3.434   2.686  1.00  0.00           O  
HETATM   25  C16 UNL     1       5.115  -2.694   0.730  1.00  0.00           C  
HETATM   26  O10 UNL     1       5.620  -1.675   1.525  1.00  0.00           O  
HETATM   27  C17 UNL     1       5.810  -0.198  -2.389  1.00  0.00           C  
HETATM   28  C18 UNL     1       6.103   0.878  -3.172  1.00  0.00           C  
HETATM   29  O11 UNL     1       7.279   0.817  -3.937  1.00  0.00           O  
HETATM   30  C19 UNL     1       5.309   1.998  -3.241  1.00  0.00           C  
HETATM   31  C20 UNL     1       4.146   2.040  -2.477  1.00  0.00           C  
HETATM   32  O12 UNL     1       3.358   3.070  -2.507  1.00  0.00           O1+
HETATM   33  C21 UNL     1       2.230   3.178  -1.807  1.00  0.00           C  
HETATM   34  C22 UNL     1       1.523   4.407  -1.999  1.00  0.00           C  
HETATM   35  C23 UNL     1       1.720   5.121  -3.183  1.00  0.00           C  
HETATM   36  C24 UNL     1       1.155   6.342  -3.446  1.00  0.00           C  
HETATM   37  O13 UNL     1       1.383   7.006  -4.637  1.00  0.00           O  
HETATM   38  C25 UNL     1       0.344   6.909  -2.495  1.00  0.00           C  
HETATM   39  O14 UNL     1      -0.255   8.145  -2.712  1.00  0.00           O  
HETATM   40  C26 UNL     1       0.112   6.261  -1.309  1.00  0.00           C  
HETATM   41  O15 UNL     1      -0.707   6.833  -0.350  1.00  0.00           O  
HETATM   42  C27 UNL     1       0.712   5.012  -1.080  1.00  0.00           C  
HETATM   43  C28 UNL     1      -0.153   2.318   1.956  1.00  0.00           C  
HETATM   44  O16 UNL     1       1.068   1.789   2.356  1.00  0.00           O  
HETATM   45  C29 UNL     1      -1.322   1.616   2.614  1.00  0.00           C  
HETATM   46  O17 UNL     1      -1.168   0.232   2.616  1.00  0.00           O  
HETATM   47  C30 UNL     1      -2.575   2.059   1.895  1.00  0.00           C  
HETATM   48  O18 UNL     1      -2.567   3.452   1.847  1.00  0.00           O  
HETATM   49  C31 UNL     1      -5.808  -1.302   2.000  1.00  0.00           C  
HETATM   50  O19 UNL     1      -5.584  -2.191   3.052  1.00  0.00           O  
HETATM   51  C32 UNL     1      -7.053  -1.821   1.263  1.00  0.00           C  
HETATM   52  O20 UNL     1      -7.243  -0.881   0.220  1.00  0.00           O  
HETATM   53  C33 UNL     1      -6.758  -3.127   0.613  1.00  0.00           C  
HETATM   54  O21 UNL     1      -7.305  -3.202  -0.692  1.00  0.00           O  
HETATM   55  H1  UNL     1      -4.222  -4.630   2.237  1.00  0.00           H  
HETATM   56  H2  UNL     1      -5.097  -5.735   1.178  1.00  0.00           H  
HETATM   57  H3  UNL     1      -6.074  -4.782   2.295  1.00  0.00           H  
HETATM   58  H4  UNL     1      -5.168  -4.109  -0.345  1.00  0.00           H  
HETATM   59  H5  UNL     1      -5.211  -0.971   0.016  1.00  0.00           H  
HETATM   60  H6  UNL     1      -3.470  -0.011  -0.667  1.00  0.00           H  
HETATM   61  H7  UNL     1      -4.603   0.970   0.256  1.00  0.00           H  
HETATM   62  H8  UNL     1      -2.765   2.316  -0.210  1.00  0.00           H  
HETATM   63  H9  UNL     1      -1.045   2.992   0.119  1.00  0.00           H  
HETATM   64  H10 UNL     1       2.427   0.180  -0.308  1.00  0.00           H  
HETATM   65  H11 UNL     1       3.153  -1.885   0.683  1.00  0.00           H  
HETATM   66  H12 UNL     1       2.605  -5.017  -0.805  1.00  0.00           H  
HETATM   67  H13 UNL     1       1.864  -3.168   1.551  1.00  0.00           H  
HETATM   68  H14 UNL     1       0.846  -3.754   0.132  1.00  0.00           H  
HETATM   69  H15 UNL     1       1.127  -4.977   2.387  1.00  0.00           H  
HETATM   70  H16 UNL     1       3.518  -5.611   1.418  1.00  0.00           H  
HETATM   71  H17 UNL     1       5.286  -6.354   0.418  1.00  0.00           H  
HETATM   72  H18 UNL     1       5.594  -4.288   2.022  1.00  0.00           H  
HETATM   73  H19 UNL     1       4.471  -3.294   3.484  1.00  0.00           H  
HETATM   74  H20 UNL     1       5.890  -3.129   0.034  1.00  0.00           H  
HETATM   75  H21 UNL     1       6.381  -1.276   0.993  1.00  0.00           H  
HETATM   76  H22 UNL     1       6.425  -1.096  -2.320  1.00  0.00           H  
HETATM   77  H23 UNL     1       8.142   1.151  -3.553  1.00  0.00           H  
HETATM   78  H24 UNL     1       5.534   2.836  -3.849  1.00  0.00           H  
HETATM   79  H25 UNL     1       2.347   4.686  -3.923  1.00  0.00           H  
HETATM   80  H26 UNL     1       1.992   6.567  -5.327  1.00  0.00           H  
HETATM   81  H27 UNL     1      -0.155   8.702  -3.534  1.00  0.00           H  
HETATM   82  H28 UNL     1      -1.126   7.730  -0.545  1.00  0.00           H  
HETATM   83  H29 UNL     1       0.531   4.593  -0.115  1.00  0.00           H  
HETATM   84  H30 UNL     1      -0.231   3.391   2.222  1.00  0.00           H  
HETATM   85  H31 UNL     1       0.923   0.914   2.753  1.00  0.00           H  
HETATM   86  H32 UNL     1      -1.333   1.944   3.674  1.00  0.00           H  
HETATM   87  H33 UNL     1      -1.669  -0.172   3.392  1.00  0.00           H  
HETATM   88  H34 UNL     1      -3.491   1.708   2.423  1.00  0.00           H  
HETATM   89  H35 UNL     1      -3.494   3.717   1.618  1.00  0.00           H  
HETATM   90  H36 UNL     1      -6.030  -0.282   2.326  1.00  0.00           H  
HETATM   91  H37 UNL     1      -6.277  -2.026   3.728  1.00  0.00           H  
HETATM   92  H38 UNL     1      -7.941  -1.770   1.892  1.00  0.00           H  
HETATM   93  H39 UNL     1      -7.507  -1.294  -0.617  1.00  0.00           H  
HETATM   94  H40 UNL     1      -7.370  -3.897   1.181  1.00  0.00           H  
HETATM   95  H41 UNL     1      -7.188  -4.126  -0.996  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   53   58
CONECT    3    4
CONECT    4    5   49   59
CONECT    5    6
CONECT    6    7   60   61
CONECT    7    8   47   62
CONECT    8    9
CONECT    9   10   43   63
CONECT   10   11
CONECT   11   12   12   33
CONECT   12   13   64
CONECT   13   14   14   31
CONECT   14   15   27
CONECT   15   16
CONECT   16   17   25   65
CONECT   17   18
CONECT   18   19   21   66
CONECT   19   20   67   68
CONECT   20   69
CONECT   21   22   23   70
CONECT   22   71
CONECT   23   24   25   72
CONECT   24   73
CONECT   25   26   74
CONECT   26   75
CONECT   27   28   28   76
CONECT   28   29   30
CONECT   29   77
CONECT   30   31   31   78
CONECT   31   32
CONECT   32   33   33
CONECT   33   34
CONECT   34   35   35   42
CONECT   35   36   79
CONECT   36   37   38   38
CONECT   37   80
CONECT   38   39   40
CONECT   39   81
CONECT   40   41   42   42
CONECT   41   82
CONECT   42   83
CONECT   43   44   45   84
CONECT   44   85
CONECT   45   46   47   86
CONECT   46   87
CONECT   47   48   88
CONECT   48   89
CONECT   49   50   51   90
CONECT   50   91
CONECT   51   52   53   92
CONECT   52   93
CONECT   53   54   94
CONECT   54   95
END

HMDB0303637
     RDKit          3D
Delphinidin 3-rutinoside 5-glucoside
 95100  0  0  0  0  0  0  0  0999 V2000
   -5.1584   -4.7385    1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3546   -3.6048    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3627   -2.6802    0.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7112   -1.3821    0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249   -0.5705    1.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008    0.4747    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5128    1.4615    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277    1.0013    0.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603    2.1364    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    2.1172   -0.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095    2.1621   -0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548    1.0250   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930    0.9938   -1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6313   -0.1538   -1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012   -1.1394   -0.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512   -2.1237   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709   -3.1722   -0.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262   -4.2159   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288   -3.9397    0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -5.1437    1.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995   -4.8745    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336   -5.5224   -0.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568   -3.8124    1.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993   -3.4343    2.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1150   -2.6944    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -1.6754    1.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096   -0.1983   -2.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    0.8775   -3.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    0.8171   -3.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090    1.9976   -3.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    2.0401   -2.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580    3.0697   -2.5070 O   0  0  0  0  0  3  0  0  0  0  0  0
    2.2297    3.1779   -1.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    4.4073   -1.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196    5.1211   -3.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    6.3416   -3.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    7.0062   -4.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443    6.9091   -2.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548    8.1445   -2.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118    6.2606   -1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    6.8334   -0.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116    5.0119   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1529    2.3178    1.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675    1.7888    2.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    1.6155    2.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    0.2319    2.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5752    2.0589    1.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667    3.4519    1.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8076   -1.3023    2.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5842   -2.1908    3.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0531   -1.8211    1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2434   -0.8806    0.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7579   -3.1270    0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3046   -3.2015   -0.6925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223   -4.6298    2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0965   -5.7348    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0743   -4.7818    2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1682   -4.1087   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2114   -0.9707    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4697   -0.0112   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6027    0.9696    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652    2.3160   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451    2.9922    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    0.1802   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532   -1.8848    0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053   -5.0166   -0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642   -3.1685    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464   -3.7536    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271   -4.9773    2.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175   -5.6115    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2858   -6.3536    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5941   -4.2883    2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709   -3.2943    3.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8896   -3.1290    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809   -1.2757    0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4255   -1.0959   -2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1420    1.1515   -3.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5343    2.8362   -3.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    4.6865   -3.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919    6.5672   -5.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553    8.7023   -3.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259    7.7305   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311    4.5934   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314    3.3909    2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234    0.9142    2.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    1.9442    3.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -0.1719    3.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907    1.7077    2.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4944    3.7165    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0298   -0.2815    2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2767   -2.0257    3.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9405   -1.7704    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5072   -1.2943   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3702   -3.8968    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1883   -4.1259   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  2  0
  9 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
  4 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53  2  1  0
 47  7  1  0
 33 11  1  0
 42 34  1  0
 31 13  1  0
 25 16  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  4 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  9 63  1  0
 12 64  1  0
 16 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 21 70  1  0
 22 71  1  0
 23 72  1  0
 24 73  1  0
 25 74  1  0
 26 75  1  0
 27 76  1  0
 29 77  1  0
 30 78  1  0
 35 79  1  0
 37 80  1  0
 39 81  1  0
 41 82  1  0
 42 83  1  0
 43 84  1  0
 44 85  1  0
 45 86  1  0
 46 87  1  0
 47 88  1  0
 48 89  1  0
 49 90  1  0
 50 91  1  0
 51 92  1  0
 52 93  1  0
 53 94  1  0
 54 95  1  0
M  CHG  1  32   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₄₁O₂₁

Average Molecular Weight

773.666

Monoisotopic Molecular Weight

773.214033374

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1OC(OCC2OC(OC3=CC4=C(OC5OC(CO)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H40O21/c1-9-20(38)24(42)27(45)31(49-9)48-8-19-23(41)26(44)29(47)33(54-19)52-17-6-12-15(50-30(17)10-2-13(36)21(39)14(37)3-10)4-11(35)5-16(12)51-32-28(46)25(43)22(40)18(7-34)53-32/h2-6,9,18-20,22-29,31-34,38,40-47H,7-8H2,1H3,(H3-,35,36,37,39)/p+1

InChI Key

BMDKCVRDDZIEMR-UHFFFAOYSA-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-3-o-glycoside
Anthocyanidin-5-o-glycoside
Flavonoid-3-o-glycoside
7-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Benzenetriol
Pyrogallol derivative
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Oxane
Heteroaromatic compound
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Alcohol
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303637)

Food

Vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)

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	-0.3	ALOGPS
logP	-3.6	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	6.61	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	351.74 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	181.25 m³·mol⁻¹	ChemAxon
Polarizability	73.94 Å³	ChemAxon
Number of Rings	6	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]+	254.667	32859911
AllCCS	[M+H-H2O]+	254.459	32859911
AllCCS	[M+Na]+	254.846	32859911
AllCCS	[M+NH4]+	254.812	32859911
AllCCS	[M-H]-	252.344	32859911
AllCCS	[M+Na-2H]-	256.266	32859911
AllCCS	[M+HCOO]-	260.663	32859911
DeepCCS	[M+H]+	258.428	30932474
DeepCCS	[M-H]-	256.603	30932474
DeepCCS	[M-2H]-	290.134	30932474
DeepCCS	[M+Na]+	264.034	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Delphinidin 3-rutinoside 5-glucoside,1TMS,isomer #8	CC1OC(OCC2OC(OC3=CC4=C(OC5OC(CO)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	6794.8	Semi standard non polar	33892256
Delphinidin 3-rutinoside 5-glucoside,1TMS,isomer #8	CC1OC(OCC2OC(OC3=CC4=C(OC5OC(CO)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	6145.3	Standard non polar	33892256
Delphinidin 3-rutinoside 5-glucoside,1TMS,isomer #8	CC1OC(OCC2OC(OC3=CC4=C(OC5OC(CO)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	11622.0	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-rutinoside 5-glucoside 10V, Positive-QTOF	splash10-00di-0300000900-95a5705e240ad04b3502	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-rutinoside 5-glucoside 20V, Positive-QTOF	splash10-0fka-1701000900-c827f940a45e1458d30a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-rutinoside 5-glucoside 40V, Positive-QTOF	splash10-01ot-6900000000-681d57996d85641a38ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-rutinoside 5-glucoside 10V, Negative-QTOF	splash10-00di-5621000900-a047c5a7c357614c0d95	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-rutinoside 5-glucoside 20V, Negative-QTOF	splash10-03dj-5911000200-e1f357d3e24a61cba882	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-rutinoside 5-glucoside 40V, Negative-QTOF	splash10-06r6-9400000000-cbf6f8c2fbd610ba6c05	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

FDB017196

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74977036

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-rutinoside 5-glucoside (HMDB0303637)

MOL for HMDB0303637 (Delphinidin 3-rutinoside 5-glucoside)

3D MOL for HMDB0303637 (Delphinidin 3-rutinoside 5-glucoside)

3D SDF for HMDB0303637 (Delphinidin 3-rutinoside 5-glucoside)

3D-SDF for HMDB0303637 (Delphinidin 3-rutinoside 5-glucoside)

PDB for HMDB0303637 (Delphinidin 3-rutinoside 5-glucoside)

3D PDB for HMDB0303637 (Delphinidin 3-rutinoside 5-glucoside)

SMILES for HMDB0303637 (Delphinidin 3-rutinoside 5-glucoside)

INCHI for HMDB0303637 (Delphinidin 3-rutinoside 5-glucoside)

Structure for HMDB0303637 (Delphinidin 3-rutinoside 5-glucoside)

3D Structure for HMDB0303637 (Delphinidin 3-rutinoside 5-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra