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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:16:10 UTC

Update Date

2022-03-07 02:55:35 UTC

HMDB ID

HMDB0037994

Secondary Accession Numbers

HMDB37994

Metabolite Identification

Common Name

Cyanidin 3-(2G-xylosylrutinoside)

Description

Cyanidin 3-(2G-xylosylrutinoside) 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-(2G-xylosylrutinoside) is found, on average, in the highest concentration within redcurrants (Ribes rubrum). Cyanidin 3-(2G-xylosylrutinoside) has also been detected, but not quantified in, several different foods, such as sour cherries (Prunus cerasus), black chokeberries (Photinia melanocarpa), fruits, gooseberries (Ribes uva-crispa), and black elderberries (Sambucus nigra). This could make cyanidin 3-(2g-xylosylrutinoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyanidin 3-(2G-xylosylrutinoside).

Structure

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

Cyanidin 3-0-xylosyl-rutinoside
  Mrv1652309231718072D          

 51 56  0  0  0  0            999 V2000
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 23 30  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  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  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 31 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  7 44  1  0  0  0  0
 44 45  1  0  0  0  0
  4 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  CHG  1  21   1
M  END

HMDB0037994
     RDKit          3D
Cyanidin 3-(2G-xylosylrutinoside)
 90 95  0  0  0  0  0  0  0  0999 V2000
    7.3471   -1.3260   -1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4627   -0.7641   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2332   -0.2773    0.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3150   -1.2403    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1901   -0.6333    0.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479   -0.8627    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313   -0.2085    0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203   -0.4876   -0.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080    0.1992    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126   -0.3508   -0.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365   -1.1831    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072   -1.6170    1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663   -2.4607    2.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098   -2.9366    3.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926   -2.5858    4.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044   -3.7959    3.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2355   -4.1597    3.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2354   -5.0221    3.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2687   -3.6790    1.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942   -2.8213    1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3807   -2.3994    0.1381 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.4960   -1.5811   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087   -1.1810   -1.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8738   -1.6438   -2.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1715   -1.3292   -3.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378   -0.5429   -4.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396   -0.2209   -5.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1887   -0.0754   -3.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327    0.7176   -4.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988   -0.4059   -2.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560    1.6978    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433    2.1650   -0.7774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    3.1961   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229    4.3690   -0.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372    5.4083   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012    5.1904   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839    6.3454   -0.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2726    4.0044   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6182    3.7181   -0.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023    2.8285   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849    1.7967    0.4631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875    1.9104   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    3.2494   -0.4716 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497    1.2983    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935    1.6241    0.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8152   -2.2204    1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0193   -2.2257    2.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2490   -1.9565    1.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7952   -3.0380    2.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0316   -1.8412    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3308   -1.5038    0.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3729   -1.3181   -2.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931   -2.3937   -1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102   -0.6982   -2.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1851    0.0733   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0062   -1.7635   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -0.5115   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -1.9613    0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562   -0.5715    1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362    0.0219    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -1.3169    2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -1.9965    4.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644   -4.1659    5.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0214   -4.5501    4.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0733   -3.9576    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5469   -2.2654   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0725   -1.6906   -4.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058    0.3587   -6.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    1.0666   -4.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003   -0.0241   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616    2.2247    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286    3.4086    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163    6.4005   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173    5.2951    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8702    4.9124   -1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785    6.9629    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1294    4.1988    1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9630    4.1761   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671    2.5626   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4066    1.1970    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638    1.3345   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    3.4336   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    1.6808    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341    2.2446    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7509   -3.2337    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -1.3518    3.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3583   -0.9998    2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5580   -2.8164    3.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0190   -2.8467   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9355   -2.2613    0.7180 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
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 31 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
  4 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50  2  1  0
 44  7  1  0
 22 11  1  0
 30 23  1  0
 40 33  1  0
 20 13  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  4 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  9 60  1  0
 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  0
 33 72  1  0
 35 73  1  0
 35 74  1  0
 36 75  1  0
 37 76  1  0
 38 77  1  0
 39 78  1  0
 40 79  1  0
 41 80  1  0
 42 81  1  0
 43 82  1  0
 44 83  1  0
 45 84  1  0
 46 85  1  0
 47 86  1  0
 48 87  1  0
 49 88  1  0
 50 89  1  0
 51 90  1  0
M  CHG  1  21   1
M  END

Cyanidin 3-0-xylosyl-rutinoside
  Mrv1652309231718072D          

 51 56  0  0  0  0            999 V2000
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 23 30  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  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  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 31 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  7 44  1  0  0  0  0
 44 45  1  0  0  0  0
  4 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  CHG  1  21   1
M  END
> <DATABASE_ID>
HMDB0037994

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

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

> <INCHI_KEY>
ZSWXIMXLLJRVFT-UHFFFAOYSA-O

> <FORMULA>
C32H39O19

> <MOLECULAR_WEIGHT>
727.6407

> <EXACT_MASS>
727.208554066

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
69.67832624364182

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-2.088300000000001

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.457953145831288

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.388326302917654

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426

> <JCHEM_POLAR_SURFACE_AREA>
311.28000000000003

> <JCHEM_REFRACTIVITY>
173.5779000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037994
     RDKit          3D
Cyanidin 3-(2G-xylosylrutinoside)
 90 95  0  0  0  0  0  0  0  0999 V2000
    7.3471   -1.3260   -1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4627   -0.7641   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2332   -0.2773    0.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3150   -1.2403    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1901   -0.6333    0.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479   -0.8627    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313   -0.2085    0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203   -0.4876   -0.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080    0.1992    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126   -0.3508   -0.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365   -1.1831    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072   -1.6170    1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663   -2.4607    2.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098   -2.9366    3.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926   -2.5858    4.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044   -3.7959    3.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2355   -4.1597    3.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2354   -5.0221    3.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2687   -3.6790    1.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942   -2.8213    1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3807   -2.3994    0.1381 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.4960   -1.5811   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087   -1.1810   -1.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8738   -1.6438   -2.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1715   -1.3292   -3.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378   -0.5429   -4.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396   -0.2209   -5.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1887   -0.0754   -3.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327    0.7176   -4.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988   -0.4059   -2.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560    1.6978    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433    2.1650   -0.7774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    3.1961   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229    4.3690   -0.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372    5.4083   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012    5.1904   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839    6.3454   -0.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2726    4.0044   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6182    3.7181   -0.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023    2.8285   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849    1.7967    0.4631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875    1.9104   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    3.2494   -0.4716 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497    1.2983    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935    1.6241    0.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8152   -2.2204    1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0193   -2.2257    2.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2490   -1.9565    1.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7952   -3.0380    2.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0316   -1.8412    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3308   -1.5038    0.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3729   -1.3181   -2.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931   -2.3937   -1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102   -0.6982   -2.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1851    0.0733   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0062   -1.7635   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -0.5115   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -1.9613    0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562   -0.5715    1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362    0.0219    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -1.3169    2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -1.9965    4.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644   -4.1659    5.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0214   -4.5501    4.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0733   -3.9576    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5469   -2.2654   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0725   -1.6906   -4.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058    0.3587   -6.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    1.0666   -4.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003   -0.0241   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616    2.2247    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286    3.4086    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163    6.4005   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173    5.2951    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8702    4.9124   -1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785    6.9629    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1294    4.1988    1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9630    4.1761   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671    2.5626   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4066    1.1970    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638    1.3345   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    3.4336   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    1.6808    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341    2.2446    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7509   -3.2337    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -1.3518    3.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3583   -0.9998    2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5580   -2.8164    3.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0190   -2.8467   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9355   -2.2613    0.7180 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
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 31 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
  4 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50  2  1  0
 44  7  1  0
 22 11  1  0
 30 23  1  0
 40 33  1  0
 20 13  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  4 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  9 60  1  0
 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  0
 33 72  1  0
 35 73  1  0
 35 74  1  0
 36 75  1  0
 37 76  1  0
 38 77  1  0
 39 78  1  0
 40 79  1  0
 41 80  1  0
 42 81  1  0
 43 82  1  0
 44 83  1  0
 45 84  1  0
 46 85  1  0
 47 86  1  0
 48 87  1  0
 49 88  1  0
 50 89  1  0
 51 90  1  0
M  CHG  1  21   1
M  END

HEADER    PROTEIN                                 23-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Cyanidin 3-0-xylosyl-rutinoside                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-SEP-17         0                                  
HETATM    1  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+1
HETATM   22  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   50                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   46                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   44                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   31                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   13   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   11   23                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   23                                                       
CONECT   31    9   32   42                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   33   41                                                  
CONECT   41   40                                                            
CONECT   42   31   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    7   45                                                  
CONECT   45   44                                                            
CONECT   46    4   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48    2   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

COMPND    HMDB0037994
HETATM    1  C1  UNL     1       7.347  -1.326  -1.797  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.463  -0.764  -0.377  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.233  -0.277   0.041  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.315  -1.240   0.364  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.190  -0.633   0.899  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.048  -0.863   0.134  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.831  -0.208   0.743  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.720  -0.488  -0.071  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.408   0.199   0.446  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.513  -0.351  -0.170  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.436  -1.183   0.364  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.307  -1.617   1.690  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.266  -2.461   2.200  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.210  -2.937   3.508  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.193  -2.586   4.352  1.00  0.00           O  
HETATM   16  C11 UNL     1      -4.204  -3.796   3.997  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.235  -4.160   3.162  1.00  0.00           C  
HETATM   18  O6  UNL     1      -6.235  -5.022   3.651  1.00  0.00           O  
HETATM   19  C13 UNL     1      -5.269  -3.679   1.881  1.00  0.00           C  
HETATM   20  C14 UNL     1      -4.294  -2.821   1.362  1.00  0.00           C  
HETATM   21  O7  UNL     1      -4.381  -2.399   0.138  1.00  0.00           O1+
HETATM   22  C15 UNL     1      -3.496  -1.581  -0.435  1.00  0.00           C  
HETATM   23  C16 UNL     1      -3.709  -1.181  -1.817  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.874  -1.644  -2.446  1.00  0.00           C  
HETATM   25  C18 UNL     1      -5.171  -1.329  -3.754  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.338  -0.543  -4.509  1.00  0.00           C  
HETATM   27  O8  UNL     1      -4.640  -0.221  -5.842  1.00  0.00           O  
HETATM   28  C20 UNL     1      -3.189  -0.075  -3.918  1.00  0.00           C  
HETATM   29  O9  UNL     1      -2.333   0.718  -4.656  1.00  0.00           O  
HETATM   30  C21 UNL     1      -2.899  -0.406  -2.581  1.00  0.00           C  
HETATM   31  C22 UNL     1      -0.256   1.698   0.153  1.00  0.00           C  
HETATM   32  O10 UNL     1      -1.143   2.165  -0.777  1.00  0.00           O  
HETATM   33  C23 UNL     1      -1.962   3.196  -0.282  1.00  0.00           C  
HETATM   34  O11 UNL     1      -1.623   4.369  -0.987  1.00  0.00           O  
HETATM   35  C24 UNL     1      -2.337   5.408  -0.437  1.00  0.00           C  
HETATM   36  C25 UNL     1      -3.801   5.190  -0.842  1.00  0.00           C  
HETATM   37  O12 UNL     1      -4.484   6.345  -0.543  1.00  0.00           O  
HETATM   38  C26 UNL     1      -4.273   4.004  -0.047  1.00  0.00           C  
HETATM   39  O13 UNL     1      -5.618   3.718  -0.268  1.00  0.00           O  
HETATM   40  C27 UNL     1      -3.402   2.828  -0.420  1.00  0.00           C  
HETATM   41  O14 UNL     1      -3.685   1.797   0.463  1.00  0.00           O  
HETATM   42  C28 UNL     1       1.187   1.910  -0.257  1.00  0.00           C  
HETATM   43  O15 UNL     1       1.478   3.249  -0.472  1.00  0.00           O  
HETATM   44  C29 UNL     1       2.050   1.298   0.826  1.00  0.00           C  
HETATM   45  O16 UNL     1       3.394   1.624   0.651  1.00  0.00           O  
HETATM   46  C30 UNL     1       5.815  -2.220   1.402  1.00  0.00           C  
HETATM   47  O17 UNL     1       5.019  -2.226   2.546  1.00  0.00           O  
HETATM   48  C31 UNL     1       7.249  -1.957   1.789  1.00  0.00           C  
HETATM   49  O18 UNL     1       7.795  -3.038   2.462  1.00  0.00           O  
HETATM   50  C32 UNL     1       8.032  -1.841   0.479  1.00  0.00           C  
HETATM   51  O19 UNL     1       9.331  -1.504   0.842  1.00  0.00           O  
HETATM   52  H1  UNL     1       8.373  -1.318  -2.215  1.00  0.00           H  
HETATM   53  H2  UNL     1       6.993  -2.394  -1.742  1.00  0.00           H  
HETATM   54  H3  UNL     1       6.710  -0.698  -2.430  1.00  0.00           H  
HETATM   55  H4  UNL     1       8.185   0.073  -0.453  1.00  0.00           H  
HETATM   56  H5  UNL     1       5.006  -1.764  -0.565  1.00  0.00           H  
HETATM   57  H6  UNL     1       3.202  -0.511  -0.912  1.00  0.00           H  
HETATM   58  H7  UNL     1       2.925  -1.961   0.052  1.00  0.00           H  
HETATM   59  H8  UNL     1       1.656  -0.572   1.771  1.00  0.00           H  
HETATM   60  H9  UNL     1      -0.436   0.022   1.534  1.00  0.00           H  
HETATM   61  H10 UNL     1      -1.484  -1.317   2.318  1.00  0.00           H  
HETATM   62  H11 UNL     1      -1.425  -1.997   4.161  1.00  0.00           H  
HETATM   63  H12 UNL     1      -4.164  -4.166   5.009  1.00  0.00           H  
HETATM   64  H13 UNL     1      -7.021  -4.550   4.085  1.00  0.00           H  
HETATM   65  H14 UNL     1      -6.073  -3.958   1.213  1.00  0.00           H  
HETATM   66  H15 UNL     1      -5.547  -2.265  -1.868  1.00  0.00           H  
HETATM   67  H16 UNL     1      -6.072  -1.691  -4.230  1.00  0.00           H  
HETATM   68  H17 UNL     1      -4.006   0.359  -6.374  1.00  0.00           H  
HETATM   69  H18 UNL     1      -1.482   1.067  -4.223  1.00  0.00           H  
HETATM   70  H19 UNL     1      -2.000  -0.024  -2.178  1.00  0.00           H  
HETATM   71  H20 UNL     1      -0.362   2.225   1.129  1.00  0.00           H  
HETATM   72  H21 UNL     1      -1.729   3.409   0.774  1.00  0.00           H  
HETATM   73  H22 UNL     1      -2.016   6.401  -0.784  1.00  0.00           H  
HETATM   74  H23 UNL     1      -2.317   5.295   0.665  1.00  0.00           H  
HETATM   75  H24 UNL     1      -3.870   4.912  -1.909  1.00  0.00           H  
HETATM   76  H25 UNL     1      -3.978   6.963   0.052  1.00  0.00           H  
HETATM   77  H26 UNL     1      -4.129   4.199   1.014  1.00  0.00           H  
HETATM   78  H27 UNL     1      -5.963   4.176  -1.061  1.00  0.00           H  
HETATM   79  H28 UNL     1      -3.667   2.563  -1.466  1.00  0.00           H  
HETATM   80  H29 UNL     1      -4.407   1.197   0.089  1.00  0.00           H  
HETATM   81  H30 UNL     1       1.364   1.334  -1.186  1.00  0.00           H  
HETATM   82  H31 UNL     1       2.113   3.434  -1.184  1.00  0.00           H  
HETATM   83  H32 UNL     1       1.772   1.681   1.835  1.00  0.00           H  
HETATM   84  H33 UNL     1       3.734   2.245   1.335  1.00  0.00           H  
HETATM   85  H34 UNL     1       5.751  -3.234   0.956  1.00  0.00           H  
HETATM   86  H35 UNL     1       5.183  -1.352   3.004  1.00  0.00           H  
HETATM   87  H36 UNL     1       7.358  -1.000   2.324  1.00  0.00           H  
HETATM   88  H37 UNL     1       8.558  -2.816   3.017  1.00  0.00           H  
HETATM   89  H38 UNL     1       8.019  -2.847  -0.021  1.00  0.00           H  
HETATM   90  H39 UNL     1       9.935  -2.261   0.718  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   50   55
CONECT    3    4
CONECT    4    5   46   56
CONECT    5    6
CONECT    6    7   57   58
CONECT    7    8   44   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   42   71
CONECT   32   33
CONECT   33   34   40   72
CONECT   34   35
CONECT   35   36   73   74
CONECT   36   37   38   75
CONECT   37   76
CONECT   38   39   40   77
CONECT   39   78
CONECT   40   41   79
CONECT   41   80
CONECT   42   43   44   81
CONECT   43   82
CONECT   44   45   83
CONECT   45   84
CONECT   46   47   48   85
CONECT   47   86
CONECT   48   49   50   87
CONECT   49   88
CONECT   50   51   89
CONECT   51   90
END

HMDB0037994
     RDKit          3D
Cyanidin 3-(2G-xylosylrutinoside)
 90 95  0  0  0  0  0  0  0  0999 V2000
    7.3471   -1.3260   -1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4627   -0.7641   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2332   -0.2773    0.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3150   -1.2403    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1901   -0.6333    0.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479   -0.8627    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313   -0.2085    0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203   -0.4876   -0.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080    0.1992    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126   -0.3508   -0.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365   -1.1831    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072   -1.6170    1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663   -2.4607    2.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098   -2.9366    3.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926   -2.5858    4.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044   -3.7959    3.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2355   -4.1597    3.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2354   -5.0221    3.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2687   -3.6790    1.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942   -2.8213    1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3807   -2.3994    0.1381 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.4960   -1.5811   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087   -1.1810   -1.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8738   -1.6438   -2.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1715   -1.3292   -3.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378   -0.5429   -4.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396   -0.2209   -5.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1887   -0.0754   -3.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327    0.7176   -4.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988   -0.4059   -2.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560    1.6978    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433    2.1650   -0.7774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    3.1961   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229    4.3690   -0.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372    5.4083   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012    5.1904   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839    6.3454   -0.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2726    4.0044   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6182    3.7181   -0.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023    2.8285   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849    1.7967    0.4631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875    1.9104   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    3.2494   -0.4716 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497    1.2983    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935    1.6241    0.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8152   -2.2204    1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0193   -2.2257    2.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2490   -1.9565    1.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7952   -3.0380    2.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0316   -1.8412    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3308   -1.5038    0.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3729   -1.3181   -2.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931   -2.3937   -1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102   -0.6982   -2.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1851    0.0733   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0062   -1.7635   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -0.5115   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -1.9613    0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562   -0.5715    1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362    0.0219    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -1.3169    2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -1.9965    4.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644   -4.1659    5.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0214   -4.5501    4.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0733   -3.9576    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5469   -2.2654   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0725   -1.6906   -4.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058    0.3587   -6.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    1.0666   -4.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003   -0.0241   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616    2.2247    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286    3.4086    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163    6.4005   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173    5.2951    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8702    4.9124   -1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785    6.9629    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1294    4.1988    1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9630    4.1761   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671    2.5626   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4066    1.1970    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638    1.3345   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    3.4336   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    1.6808    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341    2.2446    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7509   -3.2337    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -1.3518    3.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3583   -0.9998    2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5580   -2.8164    3.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0190   -2.8467   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9355   -2.2613    0.7180 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
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 22 23  1  0
 23 24  2  0
 24 25  1  0
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  9 31  1  0
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  4 46  1  0
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  1 52  1  0
  1 53  1  0
  1 54  1  0
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 41 80  1  0
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 44 83  1  0
 45 84  1  0
 46 85  1  0
 47 86  1  0
 48 87  1  0
 49 88  1  0
 50 89  1  0
 51 90  1  0
M  CHG  1  21   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Cyanidin 2g-(xylosylrutinoside)	HMDB
Cyanidin 3-O-xylosyl-rutinoside	HMDB

Chemical Formula

C₃₂H₃₉O₁₉

Average Molecular Weight

727.6407

Monoisotopic Molecular Weight

727.208554066

IUPAC Name

3-[(4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

Traditional Name

3-[(4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

CAS Registry Number

38226-79-8

SMILES

CC1OC(OCC2OC(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

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

InChI Key

ZSWXIMXLLJRVFT-UHFFFAOYSA-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

Urine (PMID: 16478275)

Cellular substructure

Extracellular (HMDB: HMDB0037994)
Cytoplasm (HMDB: HMDB0037994)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037994)

Source

Exogenous

Exogenous (HMDB: HMDB0037994)

Food

Food (HMDB: HMDB0037994)

Fruit

Berry

Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Black elderberry (FooDB: FOOD00166)
Black chokeberry (FooDB: FOOD00136)

Drupe

Sour cherry (FooDB: FOOD00146)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037994)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037994)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.52 g/L	ALOGPS
logP	0.1	ALOGPS
logP	-2.1	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	12	ChemAxon
Polar Surface Area	311.28 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	173.58 m³·mol⁻¹	ChemAxon
Polarizability	69.68 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
DeepCCS	[M+H]+	251.542	30932474
DeepCCS	[M-H]-	249.717	30932474
DeepCCS	[M-2H]-	282.958	30932474
DeepCCS	[M+Na]+	257.199	30932474
AllCCS	[M+H]+	250.0	32859911
AllCCS	[M+H-H2O]+	249.5	32859911
AllCCS	[M+NH4]+	250.4	32859911
AllCCS	[M+Na]+	250.5	32859911
AllCCS	[M-H]-	244.2	32859911
AllCCS	[M+Na-2H]-	247.6	32859911
AllCCS	[M+HCOO]-	251.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 3-(2G-xylosylrutinoside)	CC1OC(OCC2OC(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	6528.4	Standard polar	33892256
Cyanidin 3-(2G-xylosylrutinoside)	CC1OC(OCC2OC(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	5980.2	Standard non polar	33892256
Cyanidin 3-(2G-xylosylrutinoside)	CC1OC(OCC2OC(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	6710.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) 10V, Positive-QTOF	splash10-004i-0400100900-328a4a02f2fef4680092	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) 20V, Positive-QTOF	splash10-004i-0901100800-779ea59e3468dbe11620	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) 40V, Positive-QTOF	splash10-0a6s-9804001200-151f5de82866df680ca7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) 10V, Negative-QTOF	splash10-004j-4910200700-1507faeb5856b4dc5f52	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) 20V, Negative-QTOF	splash10-000t-2900000100-b60405ca44768ade1d1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) 40V, Negative-QTOF	splash10-0006-9400000000-ed8ac5a013a12781527e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) 10V, Positive-QTOF	splash10-057i-0020090700-4086c86d8b86e1e43bfa	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) 20V, Positive-QTOF	splash10-0032-0420791500-4863f9e4982e660fa61c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(2G-xylosylrutinoside) 40V, Positive-QTOF	splash10-00xr-3690130100-98cf32019bbd878e34e1	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 62	16478275	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 62	16172180	details

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

FooDB ID

FDB017188

KNApSAcK ID

C00006671

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74976932

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Cyanidin 3-(2G-xylosylrutinoside) (HMDB0037994)

MOL for HMDB0037994 (Cyanidin 3-(2G-xylosylrutinoside))

3D MOL for HMDB0037994 (Cyanidin 3-(2G-xylosylrutinoside))

3D SDF for HMDB0037994 (Cyanidin 3-(2G-xylosylrutinoside))

3D-SDF for HMDB0037994 (Cyanidin 3-(2G-xylosylrutinoside))

PDB for HMDB0037994 (Cyanidin 3-(2G-xylosylrutinoside))

3D PDB for HMDB0037994 (Cyanidin 3-(2G-xylosylrutinoside))

SMILES for HMDB0037994 (Cyanidin 3-(2G-xylosylrutinoside))

INCHI for HMDB0037994 (Cyanidin 3-(2G-xylosylrutinoside))

Structure for HMDB0037994 (Cyanidin 3-(2G-xylosylrutinoside))

3D Structure for HMDB0037994 (Cyanidin 3-(2G-xylosylrutinoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra