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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 20:08:14 UTC

Update Date

2021-09-23 20:08:14 UTC

HMDB ID

HMDB0302725

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cyanidin 3-glucosyl-rutinoside

Description

Cyanidin 3-glucosyl-rutinoside belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Cyanidin 3-glucosyl-rutinoside has been detected, but not quantified in, several different foods, such as flaxseeds (Linum usitatissimum), red raspberries (Rubus idaeus), redcurrants (Ribes rubrum), and sour cherries (Prunus cerasus). This could make cyanidin 3-glucosyl-rutinoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyanidin 3-glucosyl-rutinoside.

Structure

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

  Mrv0541 02241220402D          

 53 58  0  0  0  0            999 V2000
   -5.5693    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403    0.2225    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1403   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    1.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9981    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    2.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -2.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269   -2.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275   -3.4894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7133   -3.9025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9986   -3.4906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9979   -2.6656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7121   -2.2525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7114   -1.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -2.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844   -3.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140   -4.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423   -3.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1430   -4.7264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8584   -5.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591   -6.7883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1449   -7.2014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4302   -6.7895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4295   -5.9645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1436   -5.5514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7147   -5.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160   -7.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456   -8.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5739   -7.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5745   -8.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2900   -9.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2906  -10.0872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5765  -10.5003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8617  -10.0884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8611   -9.2634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5752   -8.8503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1462   -8.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476  -10.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5772  -11.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0054  -10.4992    0.0000 C   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
  6  5  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
  4 20  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
  9 27  1  0  0  0  0
 12 19  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  6  0  0  0
 22 31  1  1  0  0  0
 31 32  1  0  0  0  0
 38 32  1  1  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  1  0  0  0
 35 41  1  6  0  0  0
 34 42  1  1  0  0  0
 42 43  1  0  0  0  0
 49 43  1  1  0  0  0
 44 45  1  0  0  0  0
 44 49  1  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
 48 49  1  0  0  0  0
 48 50  1  6  0  0  0
 47 51  1  6  0  0  0
 46 52  1  1  0  0  0
 45 53  1  6  0  0  0
M  CHG  1   7   1
M  END

HMDB0302725
     RDKit          3D
Cyanidin 3-glucosyl-rutinoside
 94 99  0  0  0  0  0  0  0  0999 V2000
   -9.1770    0.6948   -1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0151    1.5622   -2.1257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7812    0.9880   -1.8494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5027    0.9905   -0.4812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2786    0.3619   -0.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4309   -0.7558    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1983   -1.5448    0.7337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2090   -0.8794    1.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9791   -1.5615    1.1789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0852   -1.1999    2.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -0.3723    1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656   -0.9067    0.7750 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7594    0.1178    0.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796   -0.2776   -0.5480 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9993   -0.0540   -0.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    0.8350   -0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5532    1.7208   -1.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4833    2.6180   -2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1386    3.5099   -3.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8379    3.4699   -3.6519 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    4.3976   -3.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3393    4.3786   -3.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2746    5.2976   -3.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6756    3.4990   -2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7351    2.5920   -1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0171    1.7480   -0.6060 O   0  0  0  0  0  3  0  0  0  0  0  0
    6.1805    0.8464   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6677   -0.0260    0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9732   -0.9876    1.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5532   -1.7733    2.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8498   -1.6027    2.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4058   -2.3988    3.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5850   -0.6342    2.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9085   -0.4718    2.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0018    0.1284    1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -1.7012   -1.0138 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5573   -1.7766   -2.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -2.7066    0.0688 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4584   -3.4417    0.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -2.0150    1.2958 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1786   -2.8506    2.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318   -3.0188    0.9959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0667   -3.3990   -0.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635   -3.6263    1.6347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0530   -4.0518    2.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5757   -2.7624    1.5636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6736   -3.4064    0.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4235    2.3716    0.0863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2055    2.2784    1.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7741    3.0311   -0.0959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7280    2.4533    0.7418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1403    2.9517   -1.5414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3083    3.8266   -2.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7987    1.1755   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8738    0.4756   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8267   -0.3137   -1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0880    1.6624   -3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2554   -1.3520    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7918   -1.8417   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307   -1.1077    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329   -0.1387    2.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353    0.6158    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780   -1.2657   -0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    0.3502   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845    1.7586   -2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373    4.0848   -4.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196    5.1006   -4.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3438    6.2047   -3.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6716    3.4763   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9510   -1.1663    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9816   -2.5281    3.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8495   -3.0957    4.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4490    0.2371    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6441    0.8715    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839   -1.9586   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064   -1.2352   -2.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891   -3.4008   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508   -3.7016   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343   -1.5443    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -3.7425    2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749   -3.5487    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151   -4.2180   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5984   -4.5580    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534   -4.7646    2.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987   -2.3779    2.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5804   -4.3673    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6765    3.0048   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4416    2.8260    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6722    4.1113    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9892    3.0940    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1870    3.2663   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1839    3.4239   -3.1501 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  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 14 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
  9 42  1  0
 42 43  1  0
 42 44  1  0
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 46 47  1  0
  4 48  1  0
 48 49  1  0
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 52  2  1  0
 46  7  1  0
 40 12  1  0
 27 16  1  0
 35 28  1  0
 25 18  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  6
  4 58  1  1
  6 59  1  0
  6 60  1  0
  7 61  1  6
  9 62  1  6
 11 63  1  0
 11 64  1  0
 12 65  1  6
 14 66  1  6
 17 67  1  0
 20 68  1  0
 21 69  1  0
 23 70  1  0
 24 71  1  0
 29 72  1  0
 30 73  1  0
 32 74  1  0
 34 75  1  0
 35 76  1  0
 36 77  1  6
 37 78  1  0
 38 79  1  6
 39 80  1  0
 40 81  1  1
 41 82  1  0
 42 83  1  1
 43 84  1  0
 44 85  1  6
 45 86  1  0
 46 87  1  1
 47 88  1  0
 48 89  1  6
 49 90  1  0
 50 91  1  1
 51 92  1  0
 52 93  1  1
 53 94  1  0
M  CHG  1  26   1
M  END

  Mrv0541 02241220402D          

 53 58  0  0  0  0            999 V2000
   -5.5693    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403    0.2225    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1403   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    1.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9981    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    2.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -2.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269   -2.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275   -3.4894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7133   -3.9025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9986   -3.4906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9979   -2.6656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7121   -2.2525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7114   -1.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -2.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844   -3.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140   -4.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423   -3.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1430   -4.7264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8584   -5.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591   -6.7883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1449   -7.2014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4302   -6.7895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4295   -5.9645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1436   -5.5514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7147   -5.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160   -7.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456   -8.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5739   -7.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5745   -8.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2900   -9.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2906  -10.0872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5765  -10.5003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8617  -10.0884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8611   -9.2634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5752   -8.8503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1462   -8.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476  -10.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5772  -11.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0054  -10.4992    0.0000 C   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
  6  5  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
  4 20  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
  9 27  1  0  0  0  0
 12 19  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  6  0  0  0
 22 31  1  1  0  0  0
 31 32  1  0  0  0  0
 38 32  1  1  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  1  0  0  0
 35 41  1  6  0  0  0
 34 42  1  1  0  0  0
 42 43  1  0  0  0  0
 49 43  1  1  0  0  0
 44 45  1  0  0  0  0
 44 49  1  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
 48 49  1  0  0  0  0
 48 50  1  6  0  0  0
 47 51  1  6  0  0  0
 46 52  1  1  0  0  0
 45 53  1  6  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
HMDB0302725

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4=CC5=C(C=C(O)C=C5O)[O+]=C4C4=CC(O)=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O20/c1-10-21(38)24(41)27(44)31(49-10)47-8-19-22(39)25(42)28(45)32(52-19)48-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-15(36)5-12(34)6-17(13)50-30(18)11-2-3-14(35)16(37)4-11/h2-7,10,19-29,31-33,38-46H,8-9H2,1H3,(H3-,34,35,36,37)/p+1/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1

> <INCHI_KEY>
ONPXBHKDTXCGMG-HWKLKBEVSA-O

> <FORMULA>
C33H41O20

> <MOLECULAR_WEIGHT>
757.6666

> <EXACT_MASS>
757.219118752

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
71.5459073627168

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-2.7608000000000024

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.457952465322454

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.388328815758025

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678957597563932

> <JCHEM_POLAR_SURFACE_AREA>
331.51000000000005

> <JCHEM_REFRACTIVITY>
179.54040000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302725
     RDKit          3D
Cyanidin 3-glucosyl-rutinoside
 94 99  0  0  0  0  0  0  0  0999 V2000
   -9.1770    0.6948   -1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0151    1.5622   -2.1257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7812    0.9880   -1.8494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5027    0.9905   -0.4812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2786    0.3619   -0.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4309   -0.7558    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1983   -1.5448    0.7337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2090   -0.8794    1.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9791   -1.5615    1.1789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0852   -1.1999    2.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -0.3723    1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656   -0.9067    0.7750 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7594    0.1178    0.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796   -0.2776   -0.5480 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9993   -0.0540   -0.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    0.8350   -0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5532    1.7208   -1.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4833    2.6180   -2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1386    3.5099   -3.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8379    3.4699   -3.6519 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    4.3976   -3.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3393    4.3786   -3.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2746    5.2976   -3.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6756    3.4990   -2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7351    2.5920   -1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0171    1.7480   -0.6060 O   0  0  0  0  0  3  0  0  0  0  0  0
    6.1805    0.8464   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6677   -0.0260    0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9732   -0.9876    1.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5532   -1.7733    2.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8498   -1.6027    2.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4058   -2.3988    3.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5850   -0.6342    2.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9085   -0.4718    2.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0018    0.1284    1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -1.7012   -1.0138 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5573   -1.7766   -2.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -2.7066    0.0688 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4584   -3.4417    0.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -2.0150    1.2958 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1786   -2.8506    2.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318   -3.0188    0.9959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0667   -3.3990   -0.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635   -3.6263    1.6347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0530   -4.0518    2.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5757   -2.7624    1.5636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6736   -3.4064    0.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4235    2.3716    0.0863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2055    2.2784    1.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7741    3.0311   -0.0959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7280    2.4533    0.7418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1403    2.9517   -1.5414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3083    3.8266   -2.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7987    1.1755   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8738    0.4756   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8267   -0.3137   -1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0880    1.6624   -3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2638    0.4130    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8086   -0.3910    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2554   -1.3520    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7918   -1.8417   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307   -1.1077    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329   -0.1387    2.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353    0.6158    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780   -1.2657   -0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    0.3502   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845    1.7586   -2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373    4.0848   -4.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196    5.1006   -4.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3438    6.2047   -3.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6716    3.4763   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9510   -1.1663    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9816   -2.5281    3.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8495   -3.0957    4.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4490    0.2371    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6441    0.8715    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839   -1.9586   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064   -1.2352   -2.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891   -3.4008   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508   -3.7016   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343   -1.5443    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -3.7425    2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749   -3.5487    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151   -4.2180   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5984   -4.5580    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534   -4.7646    2.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987   -2.3779    2.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5804   -4.3673    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6765    3.0048   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4416    2.8260    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6722    4.1113    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9892    3.0940    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1870    3.2663   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1839    3.4239   -3.1501 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  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 14 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
  9 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
  4 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52  2  1  0
 46  7  1  0
 40 12  1  0
 27 16  1  0
 35 28  1  0
 25 18  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  6
  4 58  1  1
  6 59  1  0
  6 60  1  0
  7 61  1  6
  9 62  1  6
 11 63  1  0
 11 64  1  0
 12 65  1  6
 14 66  1  6
 17 67  1  0
 20 68  1  0
 21 69  1  0
 23 70  1  0
 24 71  1  0
 29 72  1  0
 30 73  1  0
 32 74  1  0
 34 75  1  0
 35 76  1  0
 36 77  1  6
 37 78  1  0
 38 79  1  6
 39 80  1  0
 40 81  1  1
 41 82  1  0
 42 83  1  1
 43 84  1  0
 44 85  1  6
 45 86  1  0
 46 87  1  1
 47 88  1  0
 48 89  1  6
 49 90  1  0
 50 91  1  1
 51 92  1  0
 52 93  1  1
 53 94  1  0
M  CHG  1  26   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     -10.396   0.415   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.730  -0.355   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.730  -1.895   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.396  -2.665   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.062  -1.895   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.062  -0.355   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.729   0.415   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0      -7.729  -2.665   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.395  -1.895   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.395  -0.355   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.061   0.415   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.728   2.725   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.061   1.955   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.728  -0.355   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.394   0.415   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.394   1.955   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.060   2.725   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -13.063   0.415   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.728   4.265   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -10.396  -4.205   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.397  -4.974   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.398  -6.514   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.065  -7.285   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.731  -6.516   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.729  -4.976   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.063  -4.205   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.061  -2.665   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.395  -4.207   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.398  -7.287   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.066  -8.825   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -7.732  -7.283   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.734  -8.823   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -9.069 -11.132   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -9.070 -12.671   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.737 -13.443   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.403 -12.674   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.402 -11.134   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.735 -10.363   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.067 -10.365   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.070 -13.445   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -7.738 -14.983   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -10.405 -13.441   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -10.406 -14.981   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -11.741 -17.290   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -11.742 -18.829   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.409 -19.601   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.075 -18.832   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.074 -17.292   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -10.407 -16.521   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -7.740 -16.523   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -7.742 -19.603   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -10.411 -21.141   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -13.077 -19.599   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   27                                                  
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                                                       
CONECT   16   12   15   17                                                  
CONECT   17   16                                                            
CONECT   18    2                                                            
CONECT   19   12                                                            
CONECT   20    4                                                            
CONECT   21   22   26                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   28                                                  
CONECT   26   21   25   27                                                  
CONECT   27    9   26                                                       
CONECT   28   25                                                            
CONECT   29   24                                                            
CONECT   30   23                                                            
CONECT   31   22   32                                                       
CONECT   32   31   38                                                       
CONECT   33   34   38                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   32   33   37                                                  
CONECT   39   37                                                            
CONECT   40   36                                                            
CONECT   41   35                                                            
CONECT   42   34   43                                                       
CONECT   43   42   49                                                       
CONECT   44   45   49                                                       
CONECT   45   44   46   53                                                  
CONECT   46   45   47   52                                                  
CONECT   47   46   48   51                                                  
CONECT   48   47   49   50                                                  
CONECT   49   43   44   48                                                  
CONECT   50   48                                                            
CONECT   51   47                                                            
CONECT   52   46                                                            
CONECT   53   45                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0302725
HETATM    1  C1  UNL     1      -9.177   0.695  -1.684  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.015   1.562  -2.126  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.781   0.988  -1.849  1.00  0.00           O  
HETATM    4  C3  UNL     1      -6.503   0.991  -0.481  1.00  0.00           C  
HETATM    5  O2  UNL     1      -5.279   0.362  -0.314  1.00  0.00           O  
HETATM    6  C4  UNL     1      -5.431  -0.756   0.463  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.198  -1.545   0.734  1.00  0.00           C  
HETATM    8  O3  UNL     1      -3.209  -0.879   1.398  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.979  -1.562   1.179  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.085  -1.200   2.197  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.079  -0.372   1.791  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.866  -0.907   0.775  1.00  0.00           C  
HETATM   13  O5  UNL     1       1.759   0.118   0.426  1.00  0.00           O  
HETATM   14  C9  UNL     1       2.680  -0.278  -0.548  1.00  0.00           C  
HETATM   15  O6  UNL     1       3.999  -0.054  -0.162  1.00  0.00           O  
HETATM   16  C10 UNL     1       4.915   0.835  -0.629  1.00  0.00           C  
HETATM   17  C11 UNL     1       4.553   1.721  -1.645  1.00  0.00           C  
HETATM   18  C12 UNL     1       5.483   2.618  -2.114  1.00  0.00           C  
HETATM   19  C13 UNL     1       5.139   3.510  -3.128  1.00  0.00           C  
HETATM   20  O7  UNL     1       3.838   3.470  -3.652  1.00  0.00           O  
HETATM   21  C14 UNL     1       6.066   4.398  -3.587  1.00  0.00           C  
HETATM   22  C15 UNL     1       7.339   4.379  -3.018  1.00  0.00           C  
HETATM   23  O8  UNL     1       8.275   5.298  -3.504  1.00  0.00           O  
HETATM   24  C16 UNL     1       7.676   3.499  -2.020  1.00  0.00           C  
HETATM   25  C17 UNL     1       6.735   2.592  -1.547  1.00  0.00           C  
HETATM   26  O9  UNL     1       7.017   1.748  -0.606  1.00  0.00           O1+
HETATM   27  C18 UNL     1       6.181   0.846  -0.093  1.00  0.00           C  
HETATM   28  C19 UNL     1       6.668  -0.026   0.963  1.00  0.00           C  
HETATM   29  C20 UNL     1       5.973  -0.988   1.620  1.00  0.00           C  
HETATM   30  C21 UNL     1       6.553  -1.773   2.626  1.00  0.00           C  
HETATM   31  C22 UNL     1       7.850  -1.603   2.988  1.00  0.00           C  
HETATM   32  O10 UNL     1       8.406  -2.399   3.995  1.00  0.00           O  
HETATM   33  C23 UNL     1       8.585  -0.634   2.341  1.00  0.00           C  
HETATM   34  O11 UNL     1       9.908  -0.472   2.722  1.00  0.00           O  
HETATM   35  C24 UNL     1       8.002   0.128   1.357  1.00  0.00           C  
HETATM   36  C25 UNL     1       2.503  -1.701  -1.014  1.00  0.00           C  
HETATM   37  O12 UNL     1       1.557  -1.777  -2.039  1.00  0.00           O  
HETATM   38  C26 UNL     1       2.309  -2.707   0.069  1.00  0.00           C  
HETATM   39  O13 UNL     1       3.458  -3.442   0.347  1.00  0.00           O  
HETATM   40  C27 UNL     1       1.771  -2.015   1.296  1.00  0.00           C  
HETATM   41  O14 UNL     1       1.179  -2.851   2.209  1.00  0.00           O  
HETATM   42  C28 UNL     1      -2.132  -3.019   0.996  1.00  0.00           C  
HETATM   43  O15 UNL     1      -2.067  -3.399  -0.368  1.00  0.00           O  
HETATM   44  C29 UNL     1      -3.364  -3.626   1.635  1.00  0.00           C  
HETATM   45  O16 UNL     1      -3.053  -4.052   2.909  1.00  0.00           O  
HETATM   46  C30 UNL     1      -4.576  -2.762   1.564  1.00  0.00           C  
HETATM   47  O17 UNL     1      -5.674  -3.406   0.994  1.00  0.00           O  
HETATM   48  C31 UNL     1      -6.424   2.372   0.086  1.00  0.00           C  
HETATM   49  O18 UNL     1      -6.206   2.278   1.456  1.00  0.00           O  
HETATM   50  C32 UNL     1      -7.774   3.031  -0.096  1.00  0.00           C  
HETATM   51  O19 UNL     1      -8.728   2.453   0.742  1.00  0.00           O  
HETATM   52  C33 UNL     1      -8.140   2.952  -1.541  1.00  0.00           C  
HETATM   53  O20 UNL     1      -7.308   3.827  -2.253  1.00  0.00           O  
HETATM   54  H1  UNL     1      -9.799   1.175  -0.898  1.00  0.00           H  
HETATM   55  H2  UNL     1      -9.874   0.476  -2.524  1.00  0.00           H  
HETATM   56  H3  UNL     1      -8.827  -0.314  -1.323  1.00  0.00           H  
HETATM   57  H4  UNL     1      -8.088   1.662  -3.227  1.00  0.00           H  
HETATM   58  H5  UNL     1      -7.264   0.413   0.082  1.00  0.00           H  
HETATM   59  H6  UNL     1      -5.809  -0.391   1.465  1.00  0.00           H  
HETATM   60  H7  UNL     1      -6.255  -1.352   0.041  1.00  0.00           H  
HETATM   61  H8  UNL     1      -3.792  -1.842  -0.275  1.00  0.00           H  
HETATM   62  H9  UNL     1      -1.631  -1.108   0.203  1.00  0.00           H  
HETATM   63  H10 UNL     1       0.533  -0.139   2.710  1.00  0.00           H  
HETATM   64  H11 UNL     1      -0.435   0.616   1.419  1.00  0.00           H  
HETATM   65  H12 UNL     1       0.378  -1.266  -0.126  1.00  0.00           H  
HETATM   66  H13 UNL     1       2.390   0.350  -1.447  1.00  0.00           H  
HETATM   67  H14 UNL     1       3.585   1.759  -2.099  1.00  0.00           H  
HETATM   68  H15 UNL     1       3.537   4.085  -4.377  1.00  0.00           H  
HETATM   69  H16 UNL     1       5.820   5.101  -4.375  1.00  0.00           H  
HETATM   70  H17 UNL     1       8.344   6.205  -3.074  1.00  0.00           H  
HETATM   71  H18 UNL     1       8.672   3.476  -1.566  1.00  0.00           H  
HETATM   72  H19 UNL     1       4.951  -1.166   1.377  1.00  0.00           H  
HETATM   73  H20 UNL     1       5.982  -2.528   3.131  1.00  0.00           H  
HETATM   74  H21 UNL     1       7.850  -3.096   4.448  1.00  0.00           H  
HETATM   75  H22 UNL     1      10.449   0.237   2.245  1.00  0.00           H  
HETATM   76  H23 UNL     1       8.644   0.871   0.893  1.00  0.00           H  
HETATM   77  H24 UNL     1       3.484  -1.959  -1.522  1.00  0.00           H  
HETATM   78  H25 UNL     1       1.906  -1.235  -2.810  1.00  0.00           H  
HETATM   79  H26 UNL     1       1.489  -3.401  -0.277  1.00  0.00           H  
HETATM   80  H27 UNL     1       3.851  -3.702  -0.521  1.00  0.00           H  
HETATM   81  H28 UNL     1       2.634  -1.544   1.821  1.00  0.00           H  
HETATM   82  H29 UNL     1       1.584  -3.743   2.143  1.00  0.00           H  
HETATM   83  H30 UNL     1      -1.275  -3.549   1.458  1.00  0.00           H  
HETATM   84  H31 UNL     1      -2.615  -4.218  -0.491  1.00  0.00           H  
HETATM   85  H32 UNL     1      -3.598  -4.558   1.042  1.00  0.00           H  
HETATM   86  H33 UNL     1      -2.353  -4.765   2.818  1.00  0.00           H  
HETATM   87  H34 UNL     1      -4.799  -2.378   2.584  1.00  0.00           H  
HETATM   88  H35 UNL     1      -5.580  -4.367   1.111  1.00  0.00           H  
HETATM   89  H36 UNL     1      -5.676   3.005  -0.426  1.00  0.00           H  
HETATM   90  H37 UNL     1      -5.442   2.826   1.758  1.00  0.00           H  
HETATM   91  H38 UNL     1      -7.672   4.111   0.161  1.00  0.00           H  
HETATM   92  H39 UNL     1      -8.989   3.094   1.434  1.00  0.00           H  
HETATM   93  H40 UNL     1      -9.187   3.266  -1.695  1.00  0.00           H  
HETATM   94  H41 UNL     1      -7.184   3.424  -3.150  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   52   57
CONECT    3    4
CONECT    4    5   48   58
CONECT    5    6
CONECT    6    7   59   60
CONECT    7    8   46   61
CONECT    8    9
CONECT    9   10   42   62
CONECT   10   11
CONECT   11   12   63   64
CONECT   12   13   40   65
CONECT   13   14
CONECT   14   15   36   66
CONECT   15   16
CONECT   16   17   17   27
CONECT   17   18   67
CONECT   18   19   19   25
CONECT   19   20   21
CONECT   20   68
CONECT   21   22   22   69
CONECT   22   23   24
CONECT   23   70
CONECT   24   25   25   71
CONECT   25   26
CONECT   26   27   27
CONECT   27   28
CONECT   28   29   29   35
CONECT   29   30   72
CONECT   30   31   31   73
CONECT   31   32   33
CONECT   32   74
CONECT   33   34   35   35
CONECT   34   75
CONECT   35   76
CONECT   36   37   38   77
CONECT   37   78
CONECT   38   39   40   79
CONECT   39   80
CONECT   40   41   81
CONECT   41   82
CONECT   42   43   44   83
CONECT   43   84
CONECT   44   45   46   85
CONECT   45   86
CONECT   46   47   87
CONECT   47   88
CONECT   48   49   50   89
CONECT   49   90
CONECT   50   51   52   91
CONECT   51   92
CONECT   52   53   93
CONECT   53   94
END

HMDB0302725
     RDKit          3D
Cyanidin 3-glucosyl-rutinoside
 94 99  0  0  0  0  0  0  0  0999 V2000
   -9.1770    0.6948   -1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0151    1.5622   -2.1257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7812    0.9880   -1.8494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5027    0.9905   -0.4812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2786    0.3619   -0.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4309   -0.7558    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1983   -1.5448    0.7337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2090   -0.8794    1.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9791   -1.5615    1.1789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0852   -1.1999    2.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -0.3723    1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656   -0.9067    0.7750 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7594    0.1178    0.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796   -0.2776   -0.5480 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9993   -0.0540   -0.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    0.8350   -0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5532    1.7208   -1.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4833    2.6180   -2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1386    3.5099   -3.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8379    3.4699   -3.6519 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    4.3976   -3.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3393    4.3786   -3.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2746    5.2976   -3.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6756    3.4990   -2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7351    2.5920   -1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0171    1.7480   -0.6060 O   0  0  0  0  0  3  0  0  0  0  0  0
    6.1805    0.8464   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6677   -0.0260    0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9732   -0.9876    1.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5532   -1.7733    2.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8498   -1.6027    2.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4058   -2.3988    3.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5850   -0.6342    2.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9085   -0.4718    2.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0018    0.1284    1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -1.7012   -1.0138 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5573   -1.7766   -2.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -2.7066    0.0688 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4584   -3.4417    0.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -2.0150    1.2958 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1786   -2.8506    2.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318   -3.0188    0.9959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0667   -3.3990   -0.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635   -3.6263    1.6347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0530   -4.0518    2.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5757   -2.7624    1.5636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6736   -3.4064    0.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4235    2.3716    0.0863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2055    2.2784    1.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7741    3.0311   -0.0959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7280    2.4533    0.7418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1403    2.9517   -1.5414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3083    3.8266   -2.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7987    1.1755   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8738    0.4756   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8267   -0.3137   -1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0880    1.6624   -3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2638    0.4130    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8086   -0.3910    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2554   -1.3520    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7918   -1.8417   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307   -1.1077    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329   -0.1387    2.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353    0.6158    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780   -1.2657   -0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    0.3502   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845    1.7586   -2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373    4.0848   -4.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196    5.1006   -4.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3438    6.2047   -3.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6716    3.4763   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9510   -1.1663    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9816   -2.5281    3.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8495   -3.0957    4.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4490    0.2371    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6441    0.8715    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839   -1.9586   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064   -1.2352   -2.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891   -3.4008   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508   -3.7016   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343   -1.5443    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -3.7425    2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749   -3.5487    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151   -4.2180   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5984   -4.5580    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534   -4.7646    2.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987   -2.3779    2.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5804   -4.3673    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6765    3.0048   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4416    2.8260    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6722    4.1113    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9892    3.0940    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1870    3.2663   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1839    3.4239   -3.1501 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  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 14 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
  9 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
  4 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52  2  1  0
 46  7  1  0
 40 12  1  0
 27 16  1  0
 35 28  1  0
 25 18  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  6
  4 58  1  1
  6 59  1  0
  6 60  1  0
  7 61  1  6
  9 62  1  6
 11 63  1  0
 11 64  1  0
 12 65  1  6
 14 66  1  6
 17 67  1  0
 20 68  1  0
 21 69  1  0
 23 70  1  0
 24 71  1  0
 29 72  1  0
 30 73  1  0
 32 74  1  0
 34 75  1  0
 35 76  1  0
 36 77  1  6
 37 78  1  0
 38 79  1  6
 39 80  1  0
 40 81  1  1
 41 82  1  0
 42 83  1  1
 43 84  1  0
 44 85  1  6
 45 86  1  0
 46 87  1  1
 47 88  1  0
 48 89  1  6
 49 90  1  0
 50 91  1  1
 51 92  1  0
 52 93  1  1
 53 94  1  0
M  CHG  1  26   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₄₁O₂₀

Average Molecular Weight

757.6666

Monoisotopic Molecular Weight

757.219118752

IUPAC Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4=CC5=C(C=C(O)C=C5O)[O+]=C4C4=CC(O)=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C33H40O20/c1-10-21(38)24(41)27(44)31(49-10)47-8-19-22(39)25(42)28(45)32(52-19)48-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-15(36)5-12(34)6-17(13)50-30(18)11-2-3-14(35)16(37)4-11/h2-7,10,19-29,31-33,38-46H,8-9H2,1H3,(H3-,34,35,36,37)/p+1/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1

InChI Key

ONPXBHKDTXCGMG-HWKLKBEVSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (FooDB: )

Food

Vegetable

Shoot vegetable

Asparagus (FooDB: FOOD00021)

Fruit vegetable

Olive (FooDB: FOOD00121)

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	-0.12	ALOGPS
logP	-2.8	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	331.51 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	179.54 m³·mol⁻¹	ChemAxon
Polarizability	71.55 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]+	253.19	32859911
AllCCS	[M+H-H2O]+	252.94	32859911
AllCCS	[M+Na]+	253.421	32859911
AllCCS	[M+NH4]+	253.376	32859911
AllCCS	[M-H]-	248.931	32859911
AllCCS	[M+Na-2H]-	252.854	32859911
AllCCS	[M+HCOO]-	257.253	32859911
DeepCCS	[M+H]+	257.732	30932474
DeepCCS	[M-H]-	256.008	30932474
DeepCCS	[M-2H]-	290.04	30932474
DeepCCS	[M+Na]+	264.027	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-glucosyl-rutinoside 10V, Positive-QTOF	splash10-0a4i-0201100900-88b2dfed9b13050435d6	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-glucosyl-rutinoside 20V, Positive-QTOF	splash10-0a4i-0603100900-1a65923c03c8b5e43bf7	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-glucosyl-rutinoside 40V, Positive-QTOF	splash10-0btj-4902100100-c82c53dbd0ae1956ec9b	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-glucosyl-rutinoside 10V, Negative-QTOF	splash10-0a4i-5433200900-a43a3017481dd694a6e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-glucosyl-rutinoside 20V, Negative-QTOF	splash10-08fs-5925100200-407a069faed1d4a3cad4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-glucosyl-rutinoside 40V, Negative-QTOF	splash10-08fr-9822000000-597c1f506b7ef469a8f2	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005940

KNApSAcK ID

Not Available

Chemspider ID

30780098

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157009948

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Cyanidin 3-glucosyl-rutinoside (HMDB0302725)

MOL for HMDB0302725 (Cyanidin 3-glucosyl-rutinoside)

3D MOL for HMDB0302725 (Cyanidin 3-glucosyl-rutinoside)

3D SDF for HMDB0302725 (Cyanidin 3-glucosyl-rutinoside)

3D-SDF for HMDB0302725 (Cyanidin 3-glucosyl-rutinoside)

PDB for HMDB0302725 (Cyanidin 3-glucosyl-rutinoside)

3D PDB for HMDB0302725 (Cyanidin 3-glucosyl-rutinoside)

SMILES for HMDB0302725 (Cyanidin 3-glucosyl-rutinoside)

INCHI for HMDB0302725 (Cyanidin 3-glucosyl-rutinoside)

Structure for HMDB0302725 (Cyanidin 3-glucosyl-rutinoside)

3D Structure for HMDB0302725 (Cyanidin 3-glucosyl-rutinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra