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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:21 UTC

Update Date

2022-03-07 02:53:03 UTC

HMDB ID

HMDB0031611

Secondary Accession Numbers

HMDB31611

Metabolite Identification

Common Name

Cyanidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxy-E-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-glucoside

Description

Cyanidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxy-E-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-glucoside, also known as (e)-2-pentenol or 2-penten-1-ol, belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Based on a literature review a significant number of articles have been published on Cyanidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxy-E-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-glucoside.

Structure

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


  Mrv0541 05061306022D          

 66 72  0  0  0  0            999 V2000
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   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
    0.7145   -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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    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
    2.1434    3.7125    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
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   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    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   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
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  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
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  3  2  0  0  0  0
  6  2  2  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  7  2  0  0  0  0
 16  3  1  0  0  0  0
 16  8  2  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 19  4  1  0  0  0  0
 20  5  1  0  0  0  0
 21  7  1  0  0  0  0
 21 19  2  0  0  0  0
 22  8  1  0  0  0  0
 22 20  2  0  0  0  0
 23  9  1  0  0  0  0
 23 18  1  0  0  0  0
 24 10  2  0  0  0  0
 24 18  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 14  1  0  0  0  0
  6 29  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 16  1  0  0  0  0
 38 25  2  0  0  0  0
 39 35  1  0  0  0  0
 40 36  1  0  0  0  0
 41 37  1  0  0  0  0
 42 39  1  0  0  0  0
 43 12  1  0  0  0  0
 44 13  1  0  0  0  0
 45 17  1  0  0  0  0
 46 19  1  0  0  0  0
 47 20  1  0  0  0  0
 48 21  1  0  0  0  0
 49 22  1  0  0  0  0
 50 29  2  0  0  0  0
 51 30  1  0  0  0  0
 52 31  1  0  0  0  0
 53 32  1  0  0  0  0
 54 33  1  0  0  0  0
 55 34  1  0  0  0  0
 56 35  1  0  0  0  0
 57 36  1  0  0  0  0
 58 37  1  0  0  0  0
 59 14  1  0  0  0  0
 59 29  1  0  0  0  0
 60 23  2  0  0  0  0
 60 38  1  0  0  0  0
 61 24  1  0  0  0  0
 61 40  1  0  0  0  0
 62 25  1  0  0  0  0
 62 42  1  0  0  0  0
 63 26  1  0  0  0  0
 63 40  1  0  0  0  0
 64 27  1  0  0  0  0
 64 41  1  0  0  0  0
 65 28  1  0  0  0  0
 65 42  1  0  0  0  0
 66 39  1  0  0  0  0
 66 41  1  0  0  0  0
M  CHG  1  60   1
M  END

HMDB0031611
     RDKit          3D
Cyanidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxy-E-cinnamoyl-(->6)]-b-D...
113119  0  0  0  0  0  0  0  0999 V2000
    4.4593   -2.6364   -3.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361   -2.3947   -1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1070   -2.9294   -1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5971   -2.7327   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633   -3.2522    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2554   -2.9479    1.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4387   -3.3836    2.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2527   -4.1717    1.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4538   -4.6387    1.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8780   -4.4865   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7567   -5.2924   -0.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6950   -4.0401   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847   -1.6195   -1.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443   -1.1359   -1.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -0.3514   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8079    0.1319   -1.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    0.7099   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -0.2338    0.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857   -1.0547    1.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004   -0.9722    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534   -1.8263    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3692   -1.7393   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4297   -0.8860   -1.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4548   -0.0228   -2.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0645   -0.4329   -3.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0328   -0.9511   -4.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1065   -0.2902   -5.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3768    1.0625   -5.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4114   -1.0240   -3.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2796   -1.1716   -4.8613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8599    0.1846   -2.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5322    1.0634   -3.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7245    0.8425   -2.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4382    2.1334   -2.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4088   -2.6503   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3067   -3.5255    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3685   -4.4186    1.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794   -3.5537    1.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293   -2.6914    1.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0831   -2.7450    2.3838 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.0125   -1.9529    2.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973   -2.0988    3.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144   -3.0725    4.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904   -3.3154    5.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1807   -2.5544    4.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1455   -2.8282    5.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956   -1.6002    4.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -0.8412    3.9425 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452   -1.3957    3.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168    1.9764    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0438    2.6800    1.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225    3.8702    0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    3.9485    0.7463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288    5.0464   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286    5.1486   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2352    5.3102    0.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632    6.3412    0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659    6.5188    1.7455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967    6.2787    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155    6.2175   -0.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369    5.0014    1.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366    4.8902    2.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383    1.7818    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206    2.9264    0.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8754    0.6322    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761   -0.0148    0.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999   -3.5256   -2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9838   -2.1328    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6241   -2.3317    2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7054   -3.1228    3.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7554   -4.4206    2.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5434   -5.5644   -1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4367   -4.3140   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744   -0.5036   -2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258   -2.0339   -1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144   -1.1368    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673    0.9816   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764   -0.2867   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503    0.7954   -2.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7205   -2.0165   -4.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420   -0.4139   -6.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8735   -0.8289   -6.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8458    1.3861   -6.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5887   -1.9465   -3.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2051   -1.2929   -4.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6671   -0.1523   -2.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3990    1.3512   -3.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0276    0.9218   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6998    2.8001   -2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2614   -2.5838   -0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1820   -4.3884    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259   -4.2549    2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009   -3.6492    4.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248   -4.0725    5.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353   -2.4183    6.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8129    2.6222   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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 55102  1  0
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 59106  1  0
 60107  1  0
 61108  1  0
 62109  1  0
 63110  1  0
 64111  1  0
 65112  1  0
 66113  1  0
M  CHG  1  40   1
M  END


  Mrv0541 05061306022D          

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    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 66 39  1  0  0  0  0
 66 41  1  0  0  0  0
M  CHG  1  60   1
M  END
> <DATABASE_ID>
HMDB0031611

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2C(O)C(O)C(COC(=O)\C=C\C3=CC(O)=C(O)C=C3)OC2OC2=C([O+]=C3C=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H46O24/c43-12-26-30(51)33(54)36(57)40(63-26)61-24-10-17(45)9-23-18(24)11-25(38(60-23)16-3-5-20(47)22(49)8-16)62-42-39(66-41-37(58)34(55)31(52)27(13-44)64-41)35(56)32(53)28(65-42)14-59-29(50)6-2-15-1-4-19(46)21(48)7-15/h1-11,26-28,30-37,39-44,51-58H,12-14H2,(H4-,45,46,47,48,49,50)/p+1

> <INCHI_KEY>
OUIUOTNTXCBQGM-UHFFFAOYSA-O

> <FORMULA>
C42H47O24

> <MOLECULAR_WEIGHT>
935.8082

> <EXACT_MASS>
935.245727432

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
89.72409910848916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
-1.263700000000004

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.967141118948067

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.646997657049573

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685860418054653

> <JCHEM_POLAR_SURFACE_AREA>
398.27000000000015

> <JCHEM_REFRACTIVITY>
224.34470000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.26e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031611
     RDKit          3D
Cyanidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxy-E-cinnamoyl-(->6)]-b-D...
113119  0  0  0  0  0  0  0  0999 V2000
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    6.1070   -2.9294   -1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5971   -2.7327   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633   -3.2522    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2554   -2.9479    1.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4387   -3.3836    2.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2527   -4.1717    1.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7554   -4.4206    2.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7205   -2.0165   -4.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420   -0.4139   -6.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8735   -0.8289   -6.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2051   -1.2929   -4.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6671   -0.1523   -2.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0276    0.9218   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6998    2.8001   -2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2614   -2.5838   -0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1820   -4.3884    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9009   -3.6492    4.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248   -4.0725    5.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353   -2.4183    6.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1863   -0.9982    4.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160   -0.6253    2.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129    2.6222   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726    4.0916   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    4.9094   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451    4.3146   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8187    6.0947   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8492    6.0584    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    7.1799   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    7.3856    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732    7.1895    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644    7.0147   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844    5.0242    2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912    5.3798    2.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    1.5694    1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043    3.0078    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5766    1.0460   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -0.9298    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
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 60107  1  0
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 62109  1  0
 63110  1  0
 64111  1  0
 65112  1  0
 66113  1  0
M  CHG  1  40   1
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   61  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
CONECT    1    4   15                                                       
CONECT    2    6   15                                                       
CONECT    3    5   16                                                       
CONECT    4    1   19                                                       
CONECT    5    3   20                                                       
CONECT    6    2   29                                                       
CONECT    7   15   21                                                       
CONECT    8   16   22                                                       
CONECT    9   17   23                                                       
CONECT   10   17   24                                                       
CONECT   11   18   25                                                       
CONECT   12   26   43                                                       
CONECT   13   27   44                                                       
CONECT   14   28   59                                                       
CONECT   15    1    2    7                                                  
CONECT   16    3    8   38                                                  
CONECT   17    9   10   45                                                  
CONECT   18   11   23   24                                                  
CONECT   19    4   21   46                                                  
CONECT   20    5   22   47                                                  
CONECT   21    7   19   48                                                  
CONECT   22    8   20   49                                                  
CONECT   23    9   18   60                                                  
CONECT   24   10   18   61                                                  
CONECT   25   11   38   62                                                  
CONECT   26   12   30   63                                                  
CONECT   27   13   31   64                                                  
CONECT   28   14   32   65                                                  
CONECT   29    6   50   59                                                  
CONECT   30   26   33   51                                                  
CONECT   31   27   34   52                                                  
CONECT   32   28   35   53                                                  
CONECT   33   30   36   54                                                  
CONECT   34   31   37   55                                                  
CONECT   35   32   39   56                                                  
CONECT   36   33   40   57                                                  
CONECT   37   34   41   58                                                  
CONECT   38   16   25   60                                                  
CONECT   39   35   42   66                                                  
CONECT   40   36   61   63                                                  
CONECT   41   37   64   66                                                  
CONECT   42   39   62   65                                                  
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   17                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   29                                                            
CONECT   51   30                                                            
CONECT   52   31                                                            
CONECT   53   32                                                            
CONECT   54   33                                                            
CONECT   55   34                                                            
CONECT   56   35                                                            
CONECT   57   36                                                            
CONECT   58   37                                                            
CONECT   59   14   29                                                       
CONECT   60   23   38                                                       
CONECT   61   24   40                                                       
CONECT   62   25   42                                                       
CONECT   63   26   40                                                       
CONECT   64   27   41                                                       
CONECT   65   28   42                                                       
CONECT   66   39   41                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  144    0
END

COMPND    HMDB0031611
HETATM    1  O1  UNL     1       4.459  -2.636  -3.113  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.836  -2.395  -1.946  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.107  -2.929  -1.488  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.597  -2.733  -0.284  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.863  -3.252   0.204  1.00  0.00           C  
HETATM    6  C5  UNL     1       8.255  -2.948   1.485  1.00  0.00           C  
HETATM    7  C6  UNL     1       9.439  -3.384   2.060  1.00  0.00           C  
HETATM    8  C7  UNL     1      10.253  -4.172   1.269  1.00  0.00           C  
HETATM    9  O2  UNL     1      11.454  -4.639   1.791  1.00  0.00           O  
HETATM   10  C8  UNL     1       9.878  -4.487  -0.012  1.00  0.00           C  
HETATM   11  O3  UNL     1      10.757  -5.292  -0.757  1.00  0.00           O  
HETATM   12  C9  UNL     1       8.695  -4.040  -0.560  1.00  0.00           C  
HETATM   13  O4  UNL     1       3.985  -1.619  -1.170  1.00  0.00           O  
HETATM   14  C10 UNL     1       2.744  -1.136  -1.709  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.017  -0.351  -0.646  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.808   0.132  -1.125  1.00  0.00           O  
HETATM   17  C12 UNL     1       0.088   0.710  -0.023  1.00  0.00           C  
HETATM   18  O6  UNL     1      -0.041  -0.234   0.973  1.00  0.00           O  
HETATM   19  C13 UNL     1      -1.086  -1.055   1.187  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.200  -0.972   0.341  1.00  0.00           C  
HETATM   21  C15 UNL     1      -3.253  -1.826   0.571  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.369  -1.739  -0.293  1.00  0.00           C  
HETATM   23  O7  UNL     1      -4.430  -0.886  -1.271  1.00  0.00           O  
HETATM   24  C17 UNL     1      -4.455  -0.023  -2.232  1.00  0.00           C  
HETATM   25  O8  UNL     1      -4.065  -0.433  -3.517  1.00  0.00           O  
HETATM   26  C18 UNL     1      -5.033  -0.951  -4.305  1.00  0.00           C  
HETATM   27  C19 UNL     1      -5.106  -0.290  -5.677  1.00  0.00           C  
HETATM   28  O9  UNL     1      -5.377   1.062  -5.607  1.00  0.00           O  
HETATM   29  C20 UNL     1      -6.411  -1.024  -3.754  1.00  0.00           C  
HETATM   30  O10 UNL     1      -7.280  -1.172  -4.861  1.00  0.00           O  
HETATM   31  C21 UNL     1      -6.860   0.185  -3.000  1.00  0.00           C  
HETATM   32  O11 UNL     1      -7.532   1.063  -3.876  1.00  0.00           O  
HETATM   33  C22 UNL     1      -5.724   0.843  -2.311  1.00  0.00           C  
HETATM   34  O12 UNL     1      -5.438   2.133  -2.712  1.00  0.00           O  
HETATM   35  C23 UNL     1      -5.409  -2.650  -0.005  1.00  0.00           C  
HETATM   36  C24 UNL     1      -5.307  -3.525   1.032  1.00  0.00           C  
HETATM   37  O13 UNL     1      -6.368  -4.419   1.284  1.00  0.00           O  
HETATM   38  C25 UNL     1      -4.179  -3.554   1.841  1.00  0.00           C  
HETATM   39  C26 UNL     1      -3.129  -2.691   1.611  1.00  0.00           C  
HETATM   40  O14 UNL     1      -2.083  -2.745   2.384  1.00  0.00           O1+
HETATM   41  C27 UNL     1      -1.013  -1.953   2.234  1.00  0.00           C  
HETATM   42  C28 UNL     1       0.097  -2.099   3.149  1.00  0.00           C  
HETATM   43  C29 UNL     1       0.014  -3.073   4.164  1.00  0.00           C  
HETATM   44  C30 UNL     1       0.990  -3.315   5.063  1.00  0.00           C  
HETATM   45  C31 UNL     1       2.181  -2.554   5.000  1.00  0.00           C  
HETATM   46  O15 UNL     1       3.145  -2.828   5.923  1.00  0.00           O  
HETATM   47  C32 UNL     1       2.296  -1.600   4.029  1.00  0.00           C  
HETATM   48  O16 UNL     1       3.440  -0.841   3.942  1.00  0.00           O  
HETATM   49  C33 UNL     1       1.245  -1.396   3.123  1.00  0.00           C  
HETATM   50  C34 UNL     1       0.817   1.976   0.376  1.00  0.00           C  
HETATM   51  O17 UNL     1       0.044   2.680   1.291  1.00  0.00           O  
HETATM   52  C35 UNL     1      -0.423   3.870   0.808  1.00  0.00           C  
HETATM   53  O18 UNL     1      -1.834   3.949   0.746  1.00  0.00           O  
HETATM   54  C36 UNL     1      -2.129   5.046  -0.062  1.00  0.00           C  
HETATM   55  C37 UNL     1      -3.629   5.149  -0.245  1.00  0.00           C  
HETATM   56  O19 UNL     1      -4.235   5.310   0.980  1.00  0.00           O  
HETATM   57  C38 UNL     1      -1.663   6.341   0.556  1.00  0.00           C  
HETATM   58  O20 UNL     1      -2.366   6.519   1.746  1.00  0.00           O  
HETATM   59  C39 UNL     1      -0.197   6.279   0.889  1.00  0.00           C  
HETATM   60  O21 UNL     1       0.516   6.217  -0.308  1.00  0.00           O  
HETATM   61  C40 UNL     1       0.037   5.001   1.691  1.00  0.00           C  
HETATM   62  O22 UNL     1       1.337   4.890   2.115  1.00  0.00           O  
HETATM   63  C41 UNL     1       2.238   1.782   0.730  1.00  0.00           C  
HETATM   64  O23 UNL     1       3.021   2.926   0.493  1.00  0.00           O  
HETATM   65  C42 UNL     1       2.875   0.632   0.052  1.00  0.00           C  
HETATM   66  O24 UNL     1       3.776  -0.015   0.935  1.00  0.00           O  
HETATM   67  H1  UNL     1       6.700  -3.526  -2.159  1.00  0.00           H  
HETATM   68  H2  UNL     1       5.984  -2.133   0.383  1.00  0.00           H  
HETATM   69  H3  UNL     1       7.624  -2.332   2.114  1.00  0.00           H  
HETATM   70  H4  UNL     1       9.705  -3.123   3.067  1.00  0.00           H  
HETATM   71  H5  UNL     1      11.755  -4.421   2.725  1.00  0.00           H  
HETATM   72  H6  UNL     1      10.543  -5.564  -1.709  1.00  0.00           H  
HETATM   73  H7  UNL     1       8.437  -4.314  -1.570  1.00  0.00           H  
HETATM   74  H8  UNL     1       2.974  -0.504  -2.568  1.00  0.00           H  
HETATM   75  H9  UNL     1       2.126  -2.034  -1.972  1.00  0.00           H  
HETATM   76  H10 UNL     1       1.714  -1.137   0.119  1.00  0.00           H  
HETATM   77  H11 UNL     1      -0.867   0.982  -0.465  1.00  0.00           H  
HETATM   78  H12 UNL     1      -2.276  -0.287  -0.479  1.00  0.00           H  
HETATM   79  H13 UNL     1      -3.650   0.795  -2.028  1.00  0.00           H  
HETATM   80  H14 UNL     1      -4.720  -2.016  -4.537  1.00  0.00           H  
HETATM   81  H15 UNL     1      -4.142  -0.414  -6.194  1.00  0.00           H  
HETATM   82  H16 UNL     1      -5.873  -0.829  -6.289  1.00  0.00           H  
HETATM   83  H17 UNL     1      -5.846   1.386  -6.424  1.00  0.00           H  
HETATM   84  H18 UNL     1      -6.589  -1.946  -3.147  1.00  0.00           H  
HETATM   85  H19 UNL     1      -8.205  -1.293  -4.549  1.00  0.00           H  
HETATM   86  H20 UNL     1      -7.667  -0.152  -2.278  1.00  0.00           H  
HETATM   87  H21 UNL     1      -8.399   1.351  -3.529  1.00  0.00           H  
HETATM   88  H22 UNL     1      -6.028   0.922  -1.214  1.00  0.00           H  
HETATM   89  H23 UNL     1      -5.700   2.800  -2.025  1.00  0.00           H  
HETATM   90  H24 UNL     1      -6.261  -2.584  -0.669  1.00  0.00           H  
HETATM   91  H25 UNL     1      -7.182  -4.388   0.690  1.00  0.00           H  
HETATM   92  H26 UNL     1      -4.126  -4.255   2.649  1.00  0.00           H  
HETATM   93  H27 UNL     1      -0.901  -3.649   4.201  1.00  0.00           H  
HETATM   94  H28 UNL     1       0.925  -4.072   5.852  1.00  0.00           H  
HETATM   95  H29 UNL     1       4.035  -2.418   6.047  1.00  0.00           H  
HETATM   96  H30 UNL     1       4.186  -0.998   4.601  1.00  0.00           H  
HETATM   97  H31 UNL     1       1.416  -0.625   2.400  1.00  0.00           H  
HETATM   98  H32 UNL     1       0.813   2.622  -0.556  1.00  0.00           H  
HETATM   99  H33 UNL     1      -0.073   4.092  -0.228  1.00  0.00           H  
HETATM  100  H34 UNL     1      -1.704   4.909  -1.087  1.00  0.00           H  
HETATM  101  H35 UNL     1      -4.045   4.315  -0.848  1.00  0.00           H  
HETATM  102  H36 UNL     1      -3.819   6.095  -0.840  1.00  0.00           H  
HETATM  103  H37 UNL     1      -4.849   6.058   0.971  1.00  0.00           H  
HETATM  104  H38 UNL     1      -1.869   7.180  -0.144  1.00  0.00           H  
HETATM  105  H39 UNL     1      -2.814   7.386   1.776  1.00  0.00           H  
HETATM  106  H40 UNL     1       0.073   7.189   1.478  1.00  0.00           H  
HETATM  107  H41 UNL     1       1.064   7.015  -0.488  1.00  0.00           H  
HETATM  108  H42 UNL     1      -0.684   5.024   2.557  1.00  0.00           H  
HETATM  109  H43 UNL     1       1.491   5.380   2.956  1.00  0.00           H  
HETATM  110  H44 UNL     1       2.286   1.569   1.842  1.00  0.00           H  
HETATM  111  H45 UNL     1       3.704   3.008   1.175  1.00  0.00           H  
HETATM  112  H46 UNL     1       3.577   1.046  -0.740  1.00  0.00           H  
HETATM  113  H47 UNL     1       3.476  -0.930   1.038  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   67
CONECT    4    5   68
CONECT    5    6    6   12
CONECT    6    7   69
CONECT    7    8    8   70
CONECT    8    9   10
CONECT    9   71
CONECT   10   11   12   12
CONECT   11   72
CONECT   12   73
CONECT   13   14
CONECT   14   15   74   75
CONECT   15   16   65   76
CONECT   16   17
CONECT   17   18   50   77
CONECT   18   19
CONECT   19   20   20   41
CONECT   20   21   78
CONECT   21   22   22   39
CONECT   22   23   35
CONECT   23   24
CONECT   24   25   33   79
CONECT   25   26
CONECT   26   27   29   80
CONECT   27   28   81   82
CONECT   28   83
CONECT   29   30   31   84
CONECT   30   85
CONECT   31   32   33   86
CONECT   32   87
CONECT   33   34   88
CONECT   34   89
CONECT   35   36   36   90
CONECT   36   37   38
CONECT   37   91
CONECT   38   39   39   92
CONECT   39   40
CONECT   40   41   41
CONECT   41   42
CONECT   42   43   43   49
CONECT   43   44   93
CONECT   44   45   45   94
CONECT   45   46   47
CONECT   46   95
CONECT   47   48   49   49
CONECT   48   96
CONECT   49   97
CONECT   50   51   63   98
CONECT   51   52
CONECT   52   53   61   99
CONECT   53   54
CONECT   54   55   57  100
CONECT   55   56  101  102
CONECT   56  103
CONECT   57   58   59  104
CONECT   58  105
CONECT   59   60   61  106
CONECT   60  107
CONECT   61   62  108
CONECT   62  109
CONECT   63   64   65  110
CONECT   64  111
CONECT   65   66  112
CONECT   66  113
END

HMDB0031611
     RDKit          3D
Cyanidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxy-E-cinnamoyl-(->6)]-b-D...
113119  0  0  0  0  0  0  0  0999 V2000
    4.4593   -2.6364   -3.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361   -2.3947   -1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1070   -2.9294   -1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5971   -2.7327   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633   -3.2522    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2554   -2.9479    1.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4387   -3.3836    2.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2527   -4.1717    1.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4538   -4.6387    1.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8780   -4.4865   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7567   -5.2924   -0.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6950   -4.0401   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847   -1.6195   -1.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443   -1.1359   -1.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -0.3514   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8079    0.1319   -1.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    0.7099   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -0.2338    0.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857   -1.0547    1.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004   -0.9722    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534   -1.8263    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3692   -1.7393   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4297   -0.8860   -1.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4548   -0.0228   -2.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0645   -0.4329   -3.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0328   -0.9511   -4.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1065   -0.2902   -5.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3768    1.0625   -5.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4114   -1.0240   -3.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2796   -1.1716   -4.8613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8599    0.1846   -2.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5322    1.0634   -3.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7245    0.8425   -2.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4382    2.1334   -2.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4088   -2.6503   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3067   -3.5255    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3685   -4.4186    1.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794   -3.5537    1.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293   -2.6914    1.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0831   -2.7450    2.3838 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.0125   -1.9529    2.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973   -2.0988    3.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144   -3.0725    4.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904   -3.3154    5.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1807   -2.5544    4.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1455   -2.8282    5.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956   -1.6002    4.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -0.8412    3.9425 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452   -1.3957    3.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168    1.9764    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0438    2.6800    1.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225    3.8702    0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    3.9485    0.7463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288    5.0464   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286    5.1486   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2352    5.3102    0.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632    6.3412    0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659    6.5188    1.7455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967    6.2787    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155    6.2175   -0.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369    5.0014    1.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366    4.8902    2.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383    1.7818    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206    2.9264    0.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8754    0.6322    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761   -0.0148    0.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999   -3.5256   -2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9838   -2.1328    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6241   -2.3317    2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7054   -3.1228    3.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7554   -4.4206    2.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5434   -5.5644   -1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4367   -4.3140   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744   -0.5036   -2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258   -2.0339   -1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144   -1.1368    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673    0.9816   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764   -0.2867   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503    0.7954   -2.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7205   -2.0165   -4.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420   -0.4139   -6.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8735   -0.8289   -6.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8458    1.3861   -6.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5887   -1.9465   -3.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2051   -1.2929   -4.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6671   -0.1523   -2.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3990    1.3512   -3.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0276    0.9218   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6998    2.8001   -2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2614   -2.5838   -0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1820   -4.3884    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259   -4.2549    2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009   -3.6492    4.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248   -4.0725    5.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353   -2.4183    6.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1863   -0.9982    4.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160   -0.6253    2.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129    2.6222   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726    4.0916   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    4.9094   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451    4.3146   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8187    6.0947   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8492    6.0584    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    7.1799   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    7.3856    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732    7.1895    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644    7.0147   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844    5.0242    2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912    5.3798    2.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    1.5694    1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043    3.0078    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5766    1.0460   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -0.9298    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  2  0
 17 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 54 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 50 63  1  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 12  5  1  0
 65 15  1  0
 41 19  1  0
 49 42  1  0
 61 52  1  0
 39 21  1  0
 33 24  1  0
  3 67  1  0
  4 68  1  0
  6 69  1  0
  7 70  1  0
  9 71  1  0
 11 72  1  0
 12 73  1  0
 14 74  1  0
 14 75  1  0
 15 76  1  0
 17 77  1  0
 20 78  1  0
 24 79  1  0
 26 80  1  0
 27 81  1  0
 27 82  1  0
 28 83  1  0
 29 84  1  0
 30 85  1  0
 31 86  1  0
 32 87  1  0
 33 88  1  0
 34 89  1  0
 35 90  1  0
 37 91  1  0
 38 92  1  0
 43 93  1  0
 44 94  1  0
 46 95  1  0
 48 96  1  0
 49 97  1  0
 50 98  1  0
 52 99  1  0
 54100  1  0
 55101  1  0
 55102  1  0
 56103  1  0
 57104  1  0
 58105  1  0
 59106  1  0
 60107  1  0
 61108  1  0
 62109  1  0
 63110  1  0
 64111  1  0
 65112  1  0
 66113  1  0
M  CHG  1  40   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(e)-2-Pentenol	HMDB
2-(e)-Penten-1-ol	HMDB
2-Penten-1-ol	HMDB
Pent-2(e)-enol	HMDB
trans-2-Pentenol	HMDB
3,3',4',5,7-Pentahydroxyflavylium(1+)	HMDB
3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxy-e-cinnamoyl-(->6)]-b-D-glucopyranoside], 5-O-b-D-glucopyranoside	HMDB
Cyanidin 3-O-[b-D-glucopyranosyl-(1->2)-[3,4-dihydroxy-e-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside	HMDB
YGM 2	HMDB

Chemical Formula

C₄₂H₄₇O₂₄

Average Molecular Weight

935.8082

Monoisotopic Molecular Weight

935.245727432

IUPAC Name

2-(3,4-dihydroxyphenyl)-3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

Traditional Name

CAS Registry Number

185044-12-6

SMILES

OCC1OC(OC2C(O)C(O)C(COC(=O)\C=C\C3=CC(O)=C(O)C=C3)OC2OC2=C([O+]=C3C=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C42H46O24/c43-12-26-30(51)33(54)36(57)40(63-26)61-24-10-17(45)9-23-18(24)11-25(38(60-23)16-3-5-20(47)22(49)8-16)62-42-39(66-41-37(58)34(55)31(52)27(13-44)64-41)35(56)32(53)28(65-42)14-59-29(50)6-2-15-1-4-19(46)21(48)7-15/h1-11,26-28,30-37,39-44,51-58H,12-14H2,(H4-,45,46,47,48,49,50)/p+1

InChI Key

OUIUOTNTXCBQGM-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 3-O-p-coumaroyl glycosides

Alternative Parents

Substituents

Flavonoid 3-o-6-p-coumaroyl-glycoside
Anthocyanin
Anthocyanidin-5-o-glycoside
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
7-hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Cinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
O-glycosyl compound
Disaccharide
Glycosyl compound
1-benzopyran
Benzopyran
Styrene
Catechol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Phenol
Benzenoid
Monocyclic benzene moiety
Oxane
Fatty acyl
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031611)
Cytoplasm (HMDB: HMDB0031611)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031611)

Source

Endogenous

Endogenous (HMDB: HMDB0031611)

Plant

Plant (HMDB: HMDB0031611)

Exogenous

Food

Food (HMDB: HMDB0031611)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Exogenous (HMDB: HMDB0031611)

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
Water Solubility	0.83 g/L	ALOGPS
logP	1.04	ALOGPS
logP	-1.3	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	6.65	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	398.27 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	224.34 m³·mol⁻¹	ChemAxon
Polarizability	89.72 Å³	ChemAxon
Number of Rings	7	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]+	280.953	30932474
DeepCCS	[M-H]-	279.063	30932474
DeepCCS	[M-2H]-	312.896	30932474
DeepCCS	[M+Na]+	286.858	30932474
AllCCS	[M+H]+	276.0	32859911
AllCCS	[M+H-H2O]+	276.5	32859911
AllCCS	[M+NH4]+	275.6	32859911
AllCCS	[M+Na]+	275.4	32859911
AllCCS	[M-H]-	266.4	32859911
AllCCS	[M+Na-2H]-	271.5	32859911
AllCCS	[M+HCOO]-	277.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	2.93 minutes	32390414
Predicted by Siyang on May 30, 2022	13.0093 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.03 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	386.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1458.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	208.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	126.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	197.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	101.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	409.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	436.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1120.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	801.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	355.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1237.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	262.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	313.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	506.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	616.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	410.0 seconds	40023050

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-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxy-E-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-glucoside 10V, Positive-QTOF	splash10-000i-0100000009-4d26fa1916d6c3bd02c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxy-E-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-glucoside 20V, Positive-QTOF	splash10-002f-1300000009-2a28c448f747cc256dd1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxy-E-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-glucoside 40V, Positive-QTOF	splash10-03dm-5900000113-29294f8f4fd84c17bac6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxy-E-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-glucoside 10V, Negative-QTOF	splash10-001i-1200000009-97395a10543ace48c338	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxy-E-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-glucoside 20V, Negative-QTOF	splash10-003u-5800000109-b51906bce5be082d8ef3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxy-E-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-glucoside 40V, Negative-QTOF	splash10-002f-9510000000-1f942d58818ea88d72da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxy-E-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-glucoside 10V, Positive-QTOF	splash10-03fr-0900200705-1115673bc9828cf7ab9e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxy-E-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-glucoside 20V, Positive-QTOF	splash10-06vs-0620110904-6bf50eef07033ac16427	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxy-E-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-glucoside 40V, Positive-QTOF	splash10-06y9-0900010801-bb7cf65d9e11ccfcda7a	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB008247

KNApSAcK ID

Not Available

Chemspider ID

4517028

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751177

PDB ID

Not Available

ChEBI ID

178038

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.. .

Enzymes

Enzyme Details

1. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

Cyanidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxy-E-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-glucoside → 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium	details
YGM 1B → Cyanidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxy-E-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-glucoside	details

Showing metabocard for Cyanidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxy-E-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-glucoside (HMDB0031611)

MOL for HMDB0031611 (Cyanidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxy-E-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-glucoside)

3D MOL for HMDB0031611 (Cyanidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxy-E-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-glucoside)

3D SDF for HMDB0031611 (Cyanidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxy-E-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-glucoside)

3D-SDF for HMDB0031611 (Cyanidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxy-E-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-glucoside)

PDB for HMDB0031611 (Cyanidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxy-E-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-glucoside)

3D PDB for HMDB0031611 (Cyanidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxy-E-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-glucoside)

SMILES for HMDB0031611 (Cyanidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxy-E-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-glucoside)

INCHI for HMDB0031611 (Cyanidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxy-E-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-glucoside)

Structure for HMDB0031611 (Cyanidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxy-E-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-glucoside)

3D Structure for HMDB0031611 (Cyanidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxy-E-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Enzymes

Reactions