Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 21:47:01 UTC

Update Date

2021-09-23 21:47:01 UTC

HMDB ID

HMDB0302920

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cyanidin 3-xylosyl-rutinoside

Description

Cyanidin 3-xylosyl-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-xylosyl-rutinoside has been detected, but not quantified in, redcurrants (Ribes rubrum). This could make cyanidin 3-xylosyl-rutinoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyanidin 3-xylosyl-rutinoside.

Structure

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

  Mrv0541 02241220392D          

 51 56  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
   -6.9710   -4.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2425   -5.2258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2136   -6.0503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4851   -6.4375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7855   -6.0002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8144   -5.1757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5429   -4.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149   -4.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0571   -6.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562   -7.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4163   -2.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099   -3.4954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6923   -3.9024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9811   -3.4845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9874   -2.6595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7050   -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
   -1.2761   -2.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2634   -3.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859   -4.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212   -3.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3652   -6.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0327   -6.7425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7778   -7.5271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9527   -7.5271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6978   -6.7425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9132   -6.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4678   -8.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2627   -8.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8173   -6.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4304   -7.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  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 37  1  0  0  0  0
 12 19  1  0  0  0  0
 22 21  1  6  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  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  1  0  0  0
 25 29  1  6  0  0  0
 24 30  1  6  0  0  0
 23 47  1  1  0  0  0
 41 28  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 35 38  1  6  0  0  0
 34 39  1  1  0  0  0
 33 40  1  6  0  0  0
 32 41  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  1  1  0  0  0
 45 48  1  6  0  0  0
 44 49  1  1  0  0  0
 43 50  1  1  0  0  0
 50 51  1  0  0  0  0
M  CHG  1   7   1
M  END

HMDB0302920
     RDKit          3D
Cyanidin 3-xylosyl-rutinoside
 90 95  0  0  0  0  0  0  0  0999 V2000
    4.1749    1.7414   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    0.6612    0.1892 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3661    1.3026    0.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158    0.2763    1.4235 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4335   -0.6616    0.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835   -0.6863   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316   -0.9136    0.6137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0092   -0.8882   -0.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2446   -0.8701    0.3982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2025   -0.6958   -0.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780    0.3844   -0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587    1.4946   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7645    2.5728   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7676    3.6965    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046    3.8441    1.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6092    4.7430    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4040    4.6331   -1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2337    5.6745   -1.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3644    3.5047   -1.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5388    2.4565   -1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5286    1.4048   -2.1850 O   0  0  0  0  0  3  0  0  0  0  0  0
   -5.7975    0.3238   -1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8603   -0.7943   -2.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4199   -2.0466   -2.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4305   -3.0919   -3.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9042   -2.8503   -4.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9257   -3.8273   -5.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3508   -1.5859   -5.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8334   -1.3338   -6.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3355   -0.5830   -4.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263   -2.1539    1.1638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3731   -1.9079    2.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1233   -3.0393    0.9463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0243   -3.4119   -0.4033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772   -2.2441    1.2925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8983   -2.0601    2.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653   -0.3420    2.5838 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7699    0.6547    3.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827   -1.0124    1.9633 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2051   -1.7373    2.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023    0.0402    1.2757 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4546   -0.4805    0.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5499    0.2680    1.1300 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1168    0.9615    0.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4350    1.1519    0.3228 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1805    1.0684   -1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5381    1.2601   -0.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8971    0.1232    1.2883 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8278   -0.7630    0.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6333   -0.5526    1.7458 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5493   -0.4510    3.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424    2.4517   -1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7614    2.2996    0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177    1.3374   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459   -0.1278   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    0.8276    1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480   -1.5259   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474    0.2800   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898   -0.1300    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -0.0271    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355    1.5447    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3645    3.1884    1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6543    5.6476    0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2485    6.5105   -0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9846    3.4084   -2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0489   -2.3493   -1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0839   -4.0715   -3.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7277   -4.7793   -5.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1656   -0.4174   -6.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7001    0.4284   -4.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2600   -2.7367    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870   -0.9766    2.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2282   -3.9381    1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342   -4.3996   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -2.8052    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -2.7619    3.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5988   -1.0372    3.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.5139    4.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590   -1.6928    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386   -2.4887    2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5226    0.8568    1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2370    1.0542    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5613    2.2042    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7999    1.8595   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9697    0.0932   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7141    1.6729    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3549    0.6626    2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5372   -0.8894    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5960   -1.6224    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6606   -1.3226    3.6008 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
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
  9 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  4 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 45 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 41  2  1  0
 50 43  1  0
 35  7  1  0
 22 11  1  0
 30 23  1  0
 20 13  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  6
  4 56  1  1
  6 57  1  0
  6 58  1  0
  7 59  1  1
  9 60  1  1
 12 61  1  0
 15 62  1  0
 16 63  1  0
 18 64  1  0
 19 65  1  0
 24 66  1  0
 25 67  1  0
 27 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  6
 32 72  1  0
 33 73  1  1
 34 74  1  0
 35 75  1  1
 36 76  1  0
 37 77  1  1
 38 78  1  0
 39 79  1  6
 40 80  1  0
 41 81  1  1
 43 82  1  1
 45 83  1  1
 46 84  1  0
 46 85  1  0
 47 86  1  0
 48 87  1  1
 49 88  1  0
 50 89  1  1
 51 90  1  0
M  CHG  1  21   1
M  END

  Mrv0541 02241220392D          

 51 56  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
   -6.9710   -4.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2425   -5.2258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2136   -6.0503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4851   -6.4375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7855   -6.0002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8144   -5.1757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5429   -4.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149   -4.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0571   -6.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562   -7.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4163   -2.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099   -3.4954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6923   -3.9024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9811   -3.4845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9874   -2.6595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7050   -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
   -1.2761   -2.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2634   -3.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859   -4.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212   -3.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3652   -6.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0327   -6.7425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7778   -7.5271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9527   -7.5271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6978   -6.7425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9132   -6.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4678   -8.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2627   -8.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8173   -6.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4304   -7.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  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 37  1  0  0  0  0
 12 19  1  0  0  0  0
 22 21  1  6  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  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  1  0  0  0
 25 29  1  6  0  0  0
 24 30  1  6  0  0  0
 23 47  1  1  0  0  0
 41 28  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 35 38  1  6  0  0  0
 34 39  1  1  0  0  0
 33 40  1  6  0  0  0
 32 41  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  1  1  0  0  0
 45 48  1  6  0  0  0
 44 49  1  1  0  0  0
 43 50  1  1  0  0  0
 50 51  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
HMDB0302920

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O19/c1-10-28(51-32-25(42)21(38)19(8-33)49-32)24(41)27(44)30(46-10)45-9-20-22(39)23(40)26(43)31(50-20)48-18-7-13-15(36)5-12(34)6-17(13)47-29(18)11-2-3-14(35)16(37)4-11/h2-7,10,19-28,30-33,38-44H,8-9H2,1H3,(H3-,34,35,36,37)/p+1/t10-,19+,20+,21-,22+,23-,24-,25+,26+,27+,28-,30+,31+,32-/m0/s1

> <INCHI_KEY>
PXIVKEXGRLABLR-VKXNBMMTSA-O

> <FORMULA>
C32H39O19

> <MOLECULAR_WEIGHT>
727.6407

> <EXACT_MASS>
727.208554066

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
69.40840263030924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
-2.088300000000001

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.457952421900613

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.38832881171457

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6833613742728835

> <JCHEM_POLAR_SURFACE_AREA>
311.28

> <JCHEM_REFRACTIVITY>
173.57790000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302920
     RDKit          3D
Cyanidin 3-xylosyl-rutinoside
 90 95  0  0  0  0  0  0  0  0999 V2000
    4.1749    1.7414   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    0.6612    0.1892 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3661    1.3026    0.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158    0.2763    1.4235 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4335   -0.6616    0.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835   -0.6863   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316   -0.9136    0.6137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0092   -0.8882   -0.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2446   -0.8701    0.3982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2025   -0.6958   -0.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780    0.3844   -0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587    1.4946   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7645    2.5728   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7676    3.6965    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046    3.8441    1.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6092    4.7430    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4040    4.6331   -1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2337    5.6745   -1.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3644    3.5047   -1.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5388    2.4565   -1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5286    1.4048   -2.1850 O   0  0  0  0  0  3  0  0  0  0  0  0
   -5.7975    0.3238   -1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8603   -0.7943   -2.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4199   -2.0466   -2.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4305   -3.0919   -3.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9042   -2.8503   -4.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9257   -3.8273   -5.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3508   -1.5859   -5.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8334   -1.3338   -6.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3355   -0.5830   -4.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263   -2.1539    1.1638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3731   -1.9079    2.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1233   -3.0393    0.9463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0243   -3.4119   -0.4033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772   -2.2441    1.2925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8983   -2.0601    2.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653   -0.3420    2.5838 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7699    0.6547    3.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827   -1.0124    1.9633 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2051   -1.7373    2.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023    0.0402    1.2757 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4546   -0.4805    0.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5499    0.2680    1.1300 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1168    0.9615    0.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4350    1.1519    0.3228 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1805    1.0684   -1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5381    1.2601   -0.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8971    0.1232    1.2883 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8278   -0.7630    0.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6333   -0.5526    1.7458 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5493   -0.4510    3.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424    2.4517   -1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7614    2.2996    0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177    1.3374   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459   -0.1278   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    0.8276    1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480   -1.5259   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474    0.2800   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898   -0.1300    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -0.0271    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355    1.5447    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3645    3.1884    1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6543    5.6476    0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2485    6.5105   -0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9846    3.4084   -2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0489   -2.3493   -1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0839   -4.0715   -3.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7277   -4.7793   -5.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1656   -0.4174   -6.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7001    0.4284   -4.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2600   -2.7367    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870   -0.9766    2.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2282   -3.9381    1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342   -4.3996   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -2.8052    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -2.7619    3.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5988   -1.0372    3.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.5139    4.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590   -1.6928    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386   -2.4887    2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5226    0.8568    1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2370    1.0542    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5613    2.2042    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7999    1.8595   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9697    0.0932   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7141    1.6729    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3549    0.6626    2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5372   -0.8894    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5960   -1.6224    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6606   -1.3226    3.6008 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
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
  9 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  4 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 45 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 41  2  1  0
 50 43  1  0
 35  7  1  0
 22 11  1  0
 30 23  1  0
 20 13  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  6
  4 56  1  1
  6 57  1  0
  6 58  1  0
  7 59  1  1
  9 60  1  1
 12 61  1  0
 15 62  1  0
 16 63  1  0
 18 64  1  0
 19 65  1  0
 24 66  1  0
 25 67  1  0
 27 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  6
 32 72  1  0
 33 73  1  1
 34 74  1  0
 35 75  1  1
 36 76  1  0
 37 77  1  1
 38 78  1  0
 39 79  1  6
 40 80  1  0
 41 81  1  1
 43 82  1  1
 45 83  1  1
 46 84  1  0
 46 85  1  0
 47 86  1  0
 48 87  1  1
 49 88  1  0
 50 89  1  1
 51 90  1  0
M  CHG  1  21   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  C   UNK     0     -13.013  -9.032   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.653  -9.755   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.599 -11.294   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.239 -12.017   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.933 -11.200   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.987  -9.661   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -10.347  -8.939   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -7.681  -8.845   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -7.573 -11.923   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -10.185 -13.556   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -6.377  -4.985   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.365  -6.525   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.026  -7.284   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.698  -6.504   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.710  -4.964   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.049  -4.205   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.061  -2.665   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.382  -4.184   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.358  -7.264   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.014  -8.824   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -7.693  -7.305   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -15.615 -11.681   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -16.861 -12.586   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -16.385 -14.051   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -14.845 -14.051   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -14.369 -12.586   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -12.905 -12.110   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -13.940 -15.296   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -17.290 -15.296   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -18.326 -12.110   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -19.470 -13.141   0.000  0.00  0.00           O+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   37                                                  
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                                                            
CONECT   22   21   23   27                                                  
CONECT   23   22   24   47                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26   41                                                       
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   32   36                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34   40                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   38                                                  
CONECT   36   31   35   37                                                  
CONECT   37    9   36                                                       
CONECT   38   35                                                            
CONECT   39   34                                                            
CONECT   40   33                                                            
CONECT   41   28   32                                                       
CONECT   42   43   46                                                       
CONECT   43   42   44   50                                                  
CONECT   44   43   45   49                                                  
CONECT   45   44   46   48                                                  
CONECT   46   45   42   47                                                  
CONECT   47   23   46                                                       
CONECT   48   45                                                            
CONECT   49   44                                                            
CONECT   50   43   51                                                       
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

COMPND    HMDB0302920
HETATM    1  C1  UNL     1       4.175   1.741  -0.554  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.413   0.661   0.189  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.366   1.303   0.868  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.516   0.276   1.423  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.433  -0.662   0.434  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.284  -0.686  -0.236  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.932  -0.914   0.614  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.009  -0.888  -0.311  1.00  0.00           O  
HETATM    9  C6  UNL     1      -3.245  -0.870   0.398  1.00  0.00           C  
HETATM   10  O4  UNL     1      -4.202  -0.696  -0.590  1.00  0.00           O  
HETATM   11  C7  UNL     1      -4.978   0.384  -0.836  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.959   1.495  -0.020  1.00  0.00           C  
HETATM   13  C9  UNL     1      -5.765   2.573  -0.332  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.768   3.696   0.465  1.00  0.00           C  
HETATM   15  O5  UNL     1      -5.005   3.844   1.591  1.00  0.00           O  
HETATM   16  C11 UNL     1      -6.609   4.743   0.084  1.00  0.00           C  
HETATM   17  C12 UNL     1      -7.404   4.633  -1.061  1.00  0.00           C  
HETATM   18  O6  UNL     1      -8.234   5.674  -1.430  1.00  0.00           O  
HETATM   19  C13 UNL     1      -7.364   3.505  -1.812  1.00  0.00           C  
HETATM   20  C14 UNL     1      -6.539   2.457  -1.452  1.00  0.00           C  
HETATM   21  O7  UNL     1      -6.529   1.405  -2.185  1.00  0.00           O1+
HETATM   22  C15 UNL     1      -5.798   0.324  -1.974  1.00  0.00           C  
HETATM   23  C16 UNL     1      -5.860  -0.794  -2.866  1.00  0.00           C  
HETATM   24  C17 UNL     1      -5.420  -2.047  -2.583  1.00  0.00           C  
HETATM   25  C18 UNL     1      -5.431  -3.092  -3.527  1.00  0.00           C  
HETATM   26  C19 UNL     1      -5.904  -2.850  -4.798  1.00  0.00           C  
HETATM   27  O8  UNL     1      -5.926  -3.827  -5.742  1.00  0.00           O  
HETATM   28  C20 UNL     1      -6.351  -1.586  -5.088  1.00  0.00           C  
HETATM   29  O9  UNL     1      -6.833  -1.334  -6.372  1.00  0.00           O  
HETATM   30  C21 UNL     1      -6.335  -0.583  -4.162  1.00  0.00           C  
HETATM   31  C22 UNL     1      -3.326  -2.154   1.164  1.00  0.00           C  
HETATM   32  O10 UNL     1      -3.373  -1.908   2.557  1.00  0.00           O  
HETATM   33  C23 UNL     1      -2.123  -3.039   0.946  1.00  0.00           C  
HETATM   34  O11 UNL     1      -2.024  -3.412  -0.403  1.00  0.00           O  
HETATM   35  C24 UNL     1      -0.877  -2.244   1.293  1.00  0.00           C  
HETATM   36  O12 UNL     1      -0.898  -2.060   2.699  1.00  0.00           O  
HETATM   37  C25 UNL     1       2.265  -0.342   2.584  1.00  0.00           C  
HETATM   38  O13 UNL     1       2.770   0.655   3.438  1.00  0.00           O  
HETATM   39  C26 UNL     1       3.483  -1.012   1.963  1.00  0.00           C  
HETATM   40  O14 UNL     1       4.205  -1.737   2.903  1.00  0.00           O  
HETATM   41  C27 UNL     1       4.302   0.040   1.276  1.00  0.00           C  
HETATM   42  O15 UNL     1       5.455  -0.480   0.687  1.00  0.00           O  
HETATM   43  C28 UNL     1       6.550   0.268   1.130  1.00  0.00           C  
HETATM   44  O16 UNL     1       7.117   0.962   0.053  1.00  0.00           O  
HETATM   45  C29 UNL     1       8.435   1.152   0.323  1.00  0.00           C  
HETATM   46  C30 UNL     1       9.180   1.068  -1.014  1.00  0.00           C  
HETATM   47  O17 UNL     1      10.538   1.260  -0.804  1.00  0.00           O  
HETATM   48  C31 UNL     1       8.897   0.123   1.288  1.00  0.00           C  
HETATM   49  O18 UNL     1       9.828  -0.763   0.727  1.00  0.00           O  
HETATM   50  C32 UNL     1       7.633  -0.553   1.746  1.00  0.00           C  
HETATM   51  O19 UNL     1       7.549  -0.451   3.145  1.00  0.00           O  
HETATM   52  H1  UNL     1       3.442   2.452  -1.004  1.00  0.00           H  
HETATM   53  H2  UNL     1       4.761   2.300   0.191  1.00  0.00           H  
HETATM   54  H3  UNL     1       4.818   1.337  -1.337  1.00  0.00           H  
HETATM   55  H4  UNL     1       3.046  -0.128  -0.489  1.00  0.00           H  
HETATM   56  H5  UNL     1       0.634   0.828   1.687  1.00  0.00           H  
HETATM   57  H6  UNL     1       0.348  -1.526  -1.004  1.00  0.00           H  
HETATM   58  H7  UNL     1       0.147   0.280  -0.791  1.00  0.00           H  
HETATM   59  H8  UNL     1      -1.090  -0.130   1.355  1.00  0.00           H  
HETATM   60  H9  UNL     1      -3.200  -0.027   1.111  1.00  0.00           H  
HETATM   61  H10 UNL     1      -4.335   1.545   0.857  1.00  0.00           H  
HETATM   62  H11 UNL     1      -4.364   3.188   1.970  1.00  0.00           H  
HETATM   63  H12 UNL     1      -6.654   5.648   0.666  1.00  0.00           H  
HETATM   64  H13 UNL     1      -8.249   6.510  -0.854  1.00  0.00           H  
HETATM   65  H14 UNL     1      -7.985   3.408  -2.710  1.00  0.00           H  
HETATM   66  H15 UNL     1      -5.049  -2.349  -1.619  1.00  0.00           H  
HETATM   67  H16 UNL     1      -5.084  -4.071  -3.289  1.00  0.00           H  
HETATM   68  H17 UNL     1      -5.728  -4.779  -5.705  1.00  0.00           H  
HETATM   69  H18 UNL     1      -7.166  -0.417  -6.600  1.00  0.00           H  
HETATM   70  H19 UNL     1      -6.700   0.428  -4.415  1.00  0.00           H  
HETATM   71  H20 UNL     1      -4.260  -2.737   0.955  1.00  0.00           H  
HETATM   72  H21 UNL     1      -3.087  -0.977   2.721  1.00  0.00           H  
HETATM   73  H22 UNL     1      -2.228  -3.938   1.597  1.00  0.00           H  
HETATM   74  H23 UNL     1      -1.834  -4.400  -0.470  1.00  0.00           H  
HETATM   75  H24 UNL     1       0.047  -2.805   1.092  1.00  0.00           H  
HETATM   76  H25 UNL     1      -0.356  -2.762   3.158  1.00  0.00           H  
HETATM   77  H26 UNL     1       1.599  -1.037   3.093  1.00  0.00           H  
HETATM   78  H27 UNL     1       2.500   0.514   4.379  1.00  0.00           H  
HETATM   79  H28 UNL     1       3.059  -1.693   1.165  1.00  0.00           H  
HETATM   80  H29 UNL     1       4.639  -2.489   2.424  1.00  0.00           H  
HETATM   81  H30 UNL     1       4.523   0.857   1.979  1.00  0.00           H  
HETATM   82  H31 UNL     1       6.237   1.054   1.844  1.00  0.00           H  
HETATM   83  H32 UNL     1       8.561   2.204   0.712  1.00  0.00           H  
HETATM   84  H33 UNL     1       8.800   1.860  -1.693  1.00  0.00           H  
HETATM   85  H34 UNL     1       8.970   0.093  -1.509  1.00  0.00           H  
HETATM   86  H35 UNL     1      10.714   1.673   0.059  1.00  0.00           H  
HETATM   87  H36 UNL     1       9.355   0.663   2.159  1.00  0.00           H  
HETATM   88  H37 UNL     1      10.537  -0.889   1.407  1.00  0.00           H  
HETATM   89  H38 UNL     1       7.596  -1.622   1.431  1.00  0.00           H  
HETATM   90  H39 UNL     1       7.661  -1.323   3.601  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   41   55
CONECT    3    4
CONECT    4    5   37   56
CONECT    5    6
CONECT    6    7   57   58
CONECT    7    8   35   59
CONECT    8    9
CONECT    9   10   31   60
CONECT   10   11
CONECT   11   12   12   22
CONECT   12   13   61
CONECT   13   14   14   20
CONECT   14   15   16
CONECT   15   62
CONECT   16   17   17   63
CONECT   17   18   19
CONECT   18   64
CONECT   19   20   20   65
CONECT   20   21
CONECT   21   22   22
CONECT   22   23
CONECT   23   24   24   30
CONECT   24   25   66
CONECT   25   26   26   67
CONECT   26   27   28
CONECT   27   68
CONECT   28   29   30   30
CONECT   29   69
CONECT   30   70
CONECT   31   32   33   71
CONECT   32   72
CONECT   33   34   35   73
CONECT   34   74
CONECT   35   36   75
CONECT   36   76
CONECT   37   38   39   77
CONECT   38   78
CONECT   39   40   41   79
CONECT   40   80
CONECT   41   42   81
CONECT   42   43
CONECT   43   44   50   82
CONECT   44   45
CONECT   45   46   48   83
CONECT   46   47   84   85
CONECT   47   86
CONECT   48   49   50   87
CONECT   49   88
CONECT   50   51   89
CONECT   51   90
END

HMDB0302920
     RDKit          3D
Cyanidin 3-xylosyl-rutinoside
 90 95  0  0  0  0  0  0  0  0999 V2000
    4.1749    1.7414   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    0.6612    0.1892 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3661    1.3026    0.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158    0.2763    1.4235 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4335   -0.6616    0.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835   -0.6863   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316   -0.9136    0.6137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0092   -0.8882   -0.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2446   -0.8701    0.3982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2025   -0.6958   -0.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780    0.3844   -0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587    1.4946   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7645    2.5728   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7676    3.6965    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046    3.8441    1.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6092    4.7430    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4040    4.6331   -1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2337    5.6745   -1.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3644    3.5047   -1.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5388    2.4565   -1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5286    1.4048   -2.1850 O   0  0  0  0  0  3  0  0  0  0  0  0
   -5.7975    0.3238   -1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8603   -0.7943   -2.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4199   -2.0466   -2.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4305   -3.0919   -3.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9042   -2.8503   -4.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9257   -3.8273   -5.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3508   -1.5859   -5.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8334   -1.3338   -6.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3355   -0.5830   -4.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263   -2.1539    1.1638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3731   -1.9079    2.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1233   -3.0393    0.9463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0243   -3.4119   -0.4033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772   -2.2441    1.2925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8983   -2.0601    2.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653   -0.3420    2.5838 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7699    0.6547    3.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827   -1.0124    1.9633 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2051   -1.7373    2.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023    0.0402    1.2757 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4546   -0.4805    0.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5499    0.2680    1.1300 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1168    0.9615    0.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4350    1.1519    0.3228 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1805    1.0684   -1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5381    1.2601   -0.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8971    0.1232    1.2883 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8278   -0.7630    0.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6333   -0.5526    1.7458 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5493   -0.4510    3.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424    2.4517   -1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7614    2.2996    0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177    1.3374   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459   -0.1278   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    0.8276    1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480   -1.5259   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474    0.2800   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898   -0.1300    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -0.0271    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355    1.5447    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3645    3.1884    1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6543    5.6476    0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2485    6.5105   -0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9846    3.4084   -2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0489   -2.3493   -1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0839   -4.0715   -3.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7277   -4.7793   -5.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1656   -0.4174   -6.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7001    0.4284   -4.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2600   -2.7367    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870   -0.9766    2.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2282   -3.9381    1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342   -4.3996   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -2.8052    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -2.7619    3.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5988   -1.0372    3.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.5139    4.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590   -1.6928    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386   -2.4887    2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5226    0.8568    1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2370    1.0542    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5613    2.2042    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7999    1.8595   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9697    0.0932   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7141    1.6729    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3549    0.6626    2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5372   -0.8894    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5960   -1.6224    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6606   -1.3226    3.6008 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
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
  9 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  4 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 45 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 41  2  1  0
 50 43  1  0
 35  7  1  0
 22 11  1  0
 30 23  1  0
 20 13  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  6
  4 56  1  1
  6 57  1  0
  6 58  1  0
  7 59  1  1
  9 60  1  1
 12 61  1  0
 15 62  1  0
 16 63  1  0
 18 64  1  0
 19 65  1  0
 24 66  1  0
 25 67  1  0
 27 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  6
 32 72  1  0
 33 73  1  1
 34 74  1  0
 35 75  1  1
 36 76  1  0
 37 77  1  1
 38 78  1  0
 39 79  1  6
 40 80  1  0
 41 81  1  1
 43 82  1  1
 45 83  1  1
 46 84  1  0
 46 85  1  0
 47 86  1  0
 48 87  1  1
 49 88  1  0
 50 89  1  1
 51 90  1  0
M  CHG  1  21   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₂H₃₉O₁₉

Average Molecular Weight

727.6407

Monoisotopic Molecular Weight

727.208554066

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C32H38O19/c1-10-28(51-32-25(42)21(38)19(8-33)49-32)24(41)27(44)30(46-10)45-9-20-22(39)23(40)26(43)31(50-20)48-18-7-13-15(36)5-12(34)6-17(13)47-29(18)11-2-3-14(35)16(37)4-11/h2-7,10,19-28,30-33,38-44H,8-9H2,1H3,(H3-,34,35,36,37)/p+1/t10-,19+,20+,21-,22+,23-,24-,25+,26+,27+,28-,30+,31+,32-/m0/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302920)

Food

Fruit

Berry

Redcurrant (FooDB: FOOD00156)

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	0.26	ALOGPS
logP	-2.1	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	311.28 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	173.58 m³·mol⁻¹	ChemAxon
Polarizability	69.41 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]+	249.434	32859911
AllCCS	[M+H-H2O]+	249.026	32859911
AllCCS	[M+Na]+	249.854	32859911
AllCCS	[M+NH4]+	249.767	32859911
AllCCS	[M-H]-	243.619	32859911
AllCCS	[M+Na-2H]-	247.274	32859911
AllCCS	[M+HCOO]-	251.388	32859911
DeepCCS	[M+H]+	247.521	30932474
DeepCCS	[M-H]-	245.647	30932474
DeepCCS	[M-2H]-	279.498	30932474
DeepCCS	[M+Na]+	253.325	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-xylosyl-rutinoside 10V, Positive-QTOF	splash10-004i-1111000900-ee0308262a5f731c5af5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-xylosyl-rutinoside 20V, Positive-QTOF	splash10-056r-0411100900-3075176ac13a02f92d9e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-xylosyl-rutinoside 40V, Positive-QTOF	splash10-054n-4913000100-a3d3f446a910e9c7aafd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-xylosyl-rutinoside 10V, Negative-QTOF	splash10-004i-2261200900-3df9518aba2ad386d203	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-xylosyl-rutinoside 20V, Negative-QTOF	splash10-002b-3970100300-7d63316bf05ffca4f5fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-xylosyl-rutinoside 40V, Negative-QTOF	splash10-0002-3920000000-cd9c8af424223e16cd42	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

FDB006897

KNApSAcK ID

Not Available

Chemspider ID

30780102

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157009998

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-xylosyl-rutinoside (HMDB0302920)

MOL for HMDB0302920 (Cyanidin 3-xylosyl-rutinoside)

3D MOL for HMDB0302920 (Cyanidin 3-xylosyl-rutinoside)

3D SDF for HMDB0302920 (Cyanidin 3-xylosyl-rutinoside)

3D-SDF for HMDB0302920 (Cyanidin 3-xylosyl-rutinoside)

PDB for HMDB0302920 (Cyanidin 3-xylosyl-rutinoside)

3D PDB for HMDB0302920 (Cyanidin 3-xylosyl-rutinoside)

SMILES for HMDB0302920 (Cyanidin 3-xylosyl-rutinoside)

INCHI for HMDB0302920 (Cyanidin 3-xylosyl-rutinoside)

Structure for HMDB0302920 (Cyanidin 3-xylosyl-rutinoside)

3D Structure for HMDB0302920 (Cyanidin 3-xylosyl-rutinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra