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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:38:00 UTC

Update Date

2022-03-07 02:57:10 UTC

HMDB ID

HMDB0041715

Secondary Accession Numbers

HMDB41715

Metabolite Identification

Common Name

Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside

Description

Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position 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. Thus, cyanidin 3-[2-(6-(e)-caffeoyl-glucoside)-glucoside] 5-glucoside is considered to be a flavonoid. Based on a literature review a significant number of articles have been published on Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside.

Structure

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

  Mrv0541 02271201322D          

 67 73  0  0  0  0            999 V2000
   -1.6500    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.5027    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    1.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -0.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    2.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -2.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2079   -2.6223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9224   -2.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9224   -1.3848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2079   -0.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6368   -0.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -3.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -3.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790   -0.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -1.3848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7934   -2.2098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0789   -2.6223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3645   -2.2098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3645   -1.3848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6500   -2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790   -3.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -0.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -1.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -5.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -6.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -7.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356   -7.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356   -6.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -5.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356   -4.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356   -3.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -3.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -8.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790   -7.5723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -2.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0657   -2.6223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7802   -2.2098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7802   -1.3848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0658   -0.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3513   -1.3848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0657   -0.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947   -0.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947   -2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0657   -3.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -3.8599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  9 19  1  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
 27 19  1  1  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  1  1  0  0  0
 24 25  1  0  0  0  0
 24 30  1  6  0  0  0
 25 26  1  0  0  0  0
 25 29  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  6  0  0  0
 31 32  1  0  0  0  0
 21 33  1  0  0  0  0
 39 18  1  1  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 35 43  1  1  0  0  0
 36 37  1  0  0  0  0
 36 42  1  6  0  0  0
 37 38  1  0  0  0  0
 37 41  1  1  0  0  0
 38 39  1  0  0  0  0
 38 40  1  6  0  0  0
 43 44  1  0  0  0  0
 53 32  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 48 55  1  0  0  0  0
 47 56  1  0  0  0  0
 62 28  1  1  0  0  0
 57 58  1  0  0  0  0
 57 62  1  0  0  0  0
 58 59  1  0  0  0  0
 58 66  1  1  0  0  0
 59 60  1  0  0  0  0
 59 65  1  6  0  0  0
 60 61  1  0  0  0  0
 60 64  1  1  0  0  0
 61 62  1  0  0  0  0
 61 63  1  6  0  0  0
 66 67  1  0  0  0  0
M  CHG  1   7   1
M  END

HMDB0041715
     RDKit          3D
Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside
116122  0  0  0  0  0  0  0  0999 V2000
   -1.7192   -1.3233   -7.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683    0.1042   -7.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749    0.7962   -6.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273    0.1564   -5.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328    0.8437   -3.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258    0.0899   -2.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513   -0.8675   -2.7140 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.3193   -1.6543   -1.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895   -2.6236   -1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6918   -3.4689   -0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6730   -4.4409   -1.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662   -3.3140    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944   -2.3629    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521   -2.1766    1.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942   -2.9675    2.8349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4970   -2.2655    3.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264   -3.2348    4.5518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0356   -2.6348    5.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6111   -3.7254    6.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207   -4.1754    5.1074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1315   -5.3758    4.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7419   -3.5801    4.9730 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7548   -2.3258    5.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902   -3.3838    3.5153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8583   -4.5230    2.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025   -1.5121   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490   -0.5645   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697    0.2865   -1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033    1.1499   -1.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847    1.9622   -1.8024 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7813    1.2427   -1.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841    1.8439   -2.6864 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5662    0.9143   -3.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311    0.2296   -2.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4360    0.5890   -1.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7252    1.7936   -1.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2209   -0.3808   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766   -1.6700   -0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6879   -2.7078   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3601   -4.0217   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9759   -5.0541    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9603   -4.7389    1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6236   -5.7385    1.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3209   -3.4384    1.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3081   -3.1325    2.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607   -2.4420    0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348    3.2009   -2.2933 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5812    3.8097   -3.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602    4.0221   -1.9975 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2097    5.2276   -1.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8562    3.2533   -1.0601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3125    3.9255   -0.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315    4.0737    0.5845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6772    3.3786    1.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193    3.1687    2.3613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6317    2.3259    2.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475    3.0028    2.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723    4.4508    3.1465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8199    4.1363    4.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    5.5459    2.5125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0575    6.7944    2.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372    5.4984    0.9674 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2954    6.2774    0.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828    2.2213   -3.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    2.8776   -5.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268    2.1819   -6.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770    2.8450   -7.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   -1.7280   -6.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140   -1.5429   -6.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448   -1.7688   -8.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835   -0.9140   -5.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7372   -2.6993   -2.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6294   -4.1865   -0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3956   -3.9889    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -3.8897    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115   -3.8191    3.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8479   -2.1016    5.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149   -1.9712    6.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5747   -3.6041    6.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2822   -4.3919    6.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -6.1096    5.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792   -4.1940    5.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1066   -2.3858    6.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743   -2.5459    3.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -5.0770    2.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493   -0.4306    0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402    2.2088   -2.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
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 67116  1  0
M  CHG  1   7   1
M  END

  Mrv0541 02271201322D          

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M  CHG  1   7   1
M  END
> <DATABASE_ID>
HMDB0041715

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC=C1O)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C43H48O24/c1-59-25-9-17(4-6-21(25)48)39-26(12-19-23(61-39)10-18(46)11-24(19)62-41-37(57)34(54)31(51)27(13-44)64-41)63-43-40(67-42-38(58)35(55)32(52)28(14-45)65-42)36(56)33(53)29(66-43)15-60-30(50)7-3-16-2-5-20(47)22(49)8-16/h2-12,27-29,31-38,40-45,51-58H,13-15H2,1H3,(H3-,46,47,48,49,50)/p+1/t27-,28-,29-,31-,32-,33-,34+,35+,36+,37-,38-,40-,41-,42+,43-/m1/s1

> <INCHI_KEY>
DGVPBUDMTNUREK-FRWPPZSRSA-O

> <FORMULA>
C43H49O24

> <MOLECULAR_WEIGHT>
949.8348

> <EXACT_MASS>
949.261377496

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
91.97917105272123

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
-1.2320000000000046

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.337462642396366

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.660263280227702

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789468869085615

> <JCHEM_POLAR_SURFACE_AREA>
387.2700000000001

> <JCHEM_REFRACTIVITY>
228.82700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.15e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041715
     RDKit          3D
Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside
116122  0  0  0  0  0  0  0  0999 V2000
   -1.7192   -1.3233   -7.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8749    0.7962   -6.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273    0.1564   -5.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328    0.8437   -3.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258    0.0899   -2.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513   -0.8675   -2.7140 O   0  0  0  0  0  3  0  0  0  0  0  0
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M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
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HETATM   57  O   UNK     0       6.256  -4.125   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       7.589  -4.895   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.923  -4.125   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.923  -2.585   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.589  -1.815   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.256  -2.585   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       7.589  -0.275   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      10.257  -1.815   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      10.257  -4.895   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       7.589  -6.435   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       8.923  -7.205   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   12   15   20                                                  
CONECT   17    2                                                            
CONECT   18    4   39                                                       
CONECT   19    9   27                                                       
CONECT   20   16                                                            
CONECT   21   15   33                                                       
CONECT   22   23   27                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   19   22   26                                                  
CONECT   28   26   62                                                       
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23   32                                                       
CONECT   32   31   53                                                       
CONECT   33   21                                                            
CONECT   34   35   39                                                       
CONECT   35   34   36   43                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   18   34   38                                                  
CONECT   40   38                                                            
CONECT   41   37                                                            
CONECT   42   36                                                            
CONECT   43   35   44                                                       
CONECT   44   43                                                            
CONECT   45   46   50   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   56                                                  
CONECT   48   47   49   55                                                  
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
CONECT   51   45   52                                                       
CONECT   52   51   53                                                       
CONECT   53   32   52   54                                                  
CONECT   54   53                                                            
CONECT   55   48                                                            
CONECT   56   47                                                            
CONECT   57   58   62                                                       
CONECT   58   57   59   66                                                  
CONECT   59   58   60   65                                                  
CONECT   60   59   61   64                                                  
CONECT   61   60   62   63                                                  
CONECT   62   28   57   61                                                  
CONECT   63   61                                                            
CONECT   64   60                                                            
CONECT   65   59                                                            
CONECT   66   58   67                                                       
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  146    0
END

COMPND    HMDB0041715
HETATM    1  C1  UNL     1      -1.719  -1.323  -7.416  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.868   0.104  -7.528  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.875   0.796  -6.318  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.827   0.156  -5.087  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.833   0.844  -3.904  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.026   0.090  -2.650  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.951  -0.867  -2.714  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -3.319  -1.654  -1.771  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.289  -2.624  -1.940  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.692  -3.469  -0.950  1.00  0.00           C  
HETATM   11  O3  UNL     1      -5.673  -4.441  -1.155  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.066  -3.314   0.289  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.094  -2.363   0.507  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.452  -2.177   1.711  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.694  -2.968   2.835  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.497  -2.266   3.783  1.00  0.00           O  
HETATM   17  C12 UNL     1      -4.126  -3.235   4.552  1.00  0.00           C  
HETATM   18  C13 UNL     1      -5.036  -2.635   5.592  1.00  0.00           C  
HETATM   19  O6  UNL     1      -5.611  -3.725   6.272  1.00  0.00           O  
HETATM   20  C14 UNL     1      -3.121  -4.175   5.107  1.00  0.00           C  
HETATM   21  O7  UNL     1      -3.132  -5.376   4.399  1.00  0.00           O  
HETATM   22  C15 UNL     1      -1.742  -3.580   4.973  1.00  0.00           C  
HETATM   23  O8  UNL     1      -1.755  -2.326   5.591  1.00  0.00           O  
HETATM   24  C16 UNL     1      -1.390  -3.384   3.515  1.00  0.00           C  
HETATM   25  O9  UNL     1      -0.858  -4.523   2.962  1.00  0.00           O  
HETATM   26  C17 UNL     1      -2.703  -1.512  -0.528  1.00  0.00           C  
HETATM   27  C18 UNL     1      -1.749  -0.564  -0.383  1.00  0.00           C  
HETATM   28  C19 UNL     1      -1.370   0.286  -1.482  1.00  0.00           C  
HETATM   29  O10 UNL     1      -0.403   1.150  -1.213  1.00  0.00           O  
HETATM   30  C20 UNL     1       0.485   1.962  -1.802  1.00  0.00           C  
HETATM   31  O11 UNL     1       1.781   1.243  -1.733  1.00  0.00           O  
HETATM   32  C21 UNL     1       2.584   1.844  -2.686  1.00  0.00           C  
HETATM   33  C22 UNL     1       3.566   0.914  -3.302  1.00  0.00           C  
HETATM   34  O12 UNL     1       4.431   0.230  -2.500  1.00  0.00           O  
HETATM   35  C23 UNL     1       5.436   0.589  -1.678  1.00  0.00           C  
HETATM   36  O13 UNL     1       5.725   1.794  -1.568  1.00  0.00           O  
HETATM   37  C24 UNL     1       6.221  -0.381  -0.887  1.00  0.00           C  
HETATM   38  C25 UNL     1       5.977  -1.670  -0.958  1.00  0.00           C  
HETATM   39  C26 UNL     1       6.688  -2.708  -0.221  1.00  0.00           C  
HETATM   40  C27 UNL     1       6.360  -4.022  -0.446  1.00  0.00           C  
HETATM   41  C28 UNL     1       6.976  -5.054   0.224  1.00  0.00           C  
HETATM   42  C29 UNL     1       7.960  -4.739   1.156  1.00  0.00           C  
HETATM   43  O14 UNL     1       8.624  -5.738   1.870  1.00  0.00           O  
HETATM   44  C30 UNL     1       8.321  -3.438   1.413  1.00  0.00           C  
HETATM   45  O15 UNL     1       9.308  -3.133   2.345  1.00  0.00           O  
HETATM   46  C31 UNL     1       7.661  -2.442   0.703  1.00  0.00           C  
HETATM   47  C32 UNL     1       3.035   3.201  -2.293  1.00  0.00           C  
HETATM   48  O16 UNL     1       3.581   3.810  -3.416  1.00  0.00           O  
HETATM   49  C33 UNL     1       1.760   4.022  -1.998  1.00  0.00           C  
HETATM   50  O17 UNL     1       2.210   5.228  -1.537  1.00  0.00           O  
HETATM   51  C34 UNL     1       0.856   3.253  -1.060  1.00  0.00           C  
HETATM   52  O18 UNL     1      -0.312   3.925  -0.772  1.00  0.00           O  
HETATM   53  C35 UNL     1      -0.532   4.074   0.585  1.00  0.00           C  
HETATM   54  O19 UNL     1      -1.677   3.379   1.003  1.00  0.00           O  
HETATM   55  C36 UNL     1      -1.519   3.169   2.361  1.00  0.00           C  
HETATM   56  C37 UNL     1      -2.632   2.326   2.951  1.00  0.00           C  
HETATM   57  O20 UNL     1      -3.848   3.003   2.738  1.00  0.00           O  
HETATM   58  C38 UNL     1      -1.472   4.451   3.147  1.00  0.00           C  
HETATM   59  O21 UNL     1      -0.820   4.136   4.366  1.00  0.00           O  
HETATM   60  C39 UNL     1      -0.685   5.546   2.513  1.00  0.00           C  
HETATM   61  O22 UNL     1      -1.058   6.794   2.961  1.00  0.00           O  
HETATM   62  C40 UNL     1      -0.737   5.498   0.967  1.00  0.00           C  
HETATM   63  O23 UNL     1       0.295   6.277   0.497  1.00  0.00           O  
HETATM   64  C41 UNL     1      -1.883   2.221  -3.955  1.00  0.00           C  
HETATM   65  C42 UNL     1      -1.930   2.878  -5.195  1.00  0.00           C  
HETATM   66  C43 UNL     1      -1.927   2.182  -6.368  1.00  0.00           C  
HETATM   67  O24 UNL     1      -1.977   2.845  -7.604  1.00  0.00           O  
HETATM   68  H1  UNL     1      -2.620  -1.728  -6.924  1.00  0.00           H  
HETATM   69  H2  UNL     1      -0.814  -1.543  -6.792  1.00  0.00           H  
HETATM   70  H3  UNL     1      -1.545  -1.769  -8.401  1.00  0.00           H  
HETATM   71  H4  UNL     1      -1.783  -0.914  -5.072  1.00  0.00           H  
HETATM   72  H5  UNL     1      -4.737  -2.699  -2.926  1.00  0.00           H  
HETATM   73  H6  UNL     1      -6.629  -4.187  -0.980  1.00  0.00           H  
HETATM   74  H7  UNL     1      -4.396  -3.989   1.077  1.00  0.00           H  
HETATM   75  H8  UNL     1      -3.264  -3.890   2.646  1.00  0.00           H  
HETATM   76  H9  UNL     1      -4.811  -3.819   3.871  1.00  0.00           H  
HETATM   77  H10 UNL     1      -5.848  -2.102   5.072  1.00  0.00           H  
HETATM   78  H11 UNL     1      -4.515  -1.971   6.314  1.00  0.00           H  
HETATM   79  H12 UNL     1      -6.575  -3.604   6.337  1.00  0.00           H  
HETATM   80  H13 UNL     1      -3.282  -4.392   6.187  1.00  0.00           H  
HETATM   81  H14 UNL     1      -2.932  -6.110   5.038  1.00  0.00           H  
HETATM   82  H15 UNL     1      -0.979  -4.194   5.480  1.00  0.00           H  
HETATM   83  H16 UNL     1      -2.107  -2.386   6.519  1.00  0.00           H  
HETATM   84  H17 UNL     1      -0.674  -2.546   3.415  1.00  0.00           H  
HETATM   85  H18 UNL     1      -1.591  -5.077   2.556  1.00  0.00           H  
HETATM   86  H19 UNL     1      -1.249  -0.431   0.579  1.00  0.00           H  
HETATM   87  H20 UNL     1       0.440   2.209  -2.864  1.00  0.00           H  
HETATM   88  H21 UNL     1       1.842   2.048  -3.555  1.00  0.00           H  
HETATM   89  H22 UNL     1       2.945   0.141  -3.859  1.00  0.00           H  
HETATM   90  H23 UNL     1       4.052   1.480  -4.142  1.00  0.00           H  
HETATM   91  H24 UNL     1       7.006  -0.028  -0.246  1.00  0.00           H  
HETATM   92  H25 UNL     1       5.157  -1.940  -1.643  1.00  0.00           H  
HETATM   93  H26 UNL     1       5.583  -4.236  -1.188  1.00  0.00           H  
HETATM   94  H27 UNL     1       6.750  -6.087   0.082  1.00  0.00           H  
HETATM   95  H28 UNL     1       8.414  -6.725   1.742  1.00  0.00           H  
HETATM   96  H29 UNL     1       9.752  -3.911   2.811  1.00  0.00           H  
HETATM   97  H30 UNL     1       7.937  -1.424   0.903  1.00  0.00           H  
HETATM   98  H31 UNL     1       3.615   3.297  -1.379  1.00  0.00           H  
HETATM   99  H32 UNL     1       4.548   3.934  -3.249  1.00  0.00           H  
HETATM  100  H33 UNL     1       1.194   4.190  -2.951  1.00  0.00           H  
HETATM  101  H34 UNL     1       2.913   5.152  -0.853  1.00  0.00           H  
HETATM  102  H35 UNL     1       1.426   2.981  -0.140  1.00  0.00           H  
HETATM  103  H36 UNL     1       0.295   3.656   1.198  1.00  0.00           H  
HETATM  104  H37 UNL     1      -0.576   2.592   2.582  1.00  0.00           H  
HETATM  105  H38 UNL     1      -2.672   1.308   2.489  1.00  0.00           H  
HETATM  106  H39 UNL     1      -2.513   2.216   4.042  1.00  0.00           H  
HETATM  107  H40 UNL     1      -3.702   3.821   2.196  1.00  0.00           H  
HETATM  108  H41 UNL     1      -2.487   4.818   3.441  1.00  0.00           H  
HETATM  109  H42 UNL     1       0.078   4.531   4.406  1.00  0.00           H  
HETATM  110  H43 UNL     1       0.416   5.437   2.736  1.00  0.00           H  
HETATM  111  H44 UNL     1      -0.409   7.457   2.575  1.00  0.00           H  
HETATM  112  H45 UNL     1      -1.731   5.904   0.671  1.00  0.00           H  
HETATM  113  H46 UNL     1      -0.033   7.089   0.065  1.00  0.00           H  
HETATM  114  H47 UNL     1      -1.900   2.799  -3.070  1.00  0.00           H  
HETATM  115  H48 UNL     1      -1.976   3.963  -5.232  1.00  0.00           H  
HETATM  116  H49 UNL     1      -1.973   2.281  -8.436  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3
CONECT    3    4    4   66
CONECT    4    5   71
CONECT    5    6   64   64
CONECT    6    7    7   28
CONECT    7    8
CONECT    8    9    9   26
CONECT    9   10   72
CONECT   10   11   12   12
CONECT   11   73
CONECT   12   13   74
CONECT   13   14   26   26
CONECT   14   15
CONECT   15   16   24   75
CONECT   16   17
CONECT   17   18   20   76
CONECT   18   19   77   78
CONECT   19   79
CONECT   20   21   22   80
CONECT   21   81
CONECT   22   23   24   82
CONECT   23   83
CONECT   24   25   84
CONECT   25   85
CONECT   26   27
CONECT   27   28   28   86
CONECT   28   29
CONECT   29   30
CONECT   30   31   51   87
CONECT   31   32
CONECT   32   33   47   88
CONECT   33   34   89   90
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38   38   91
CONECT   38   39   92
CONECT   39   40   40   46
CONECT   40   41   93
CONECT   41   42   42   94
CONECT   42   43   44
CONECT   43   95
CONECT   44   45   46   46
CONECT   45   96
CONECT   46   97
CONECT   47   48   49   98
CONECT   48   99
CONECT   49   50   51  100
CONECT   50  101
CONECT   51   52  102
CONECT   52   53
CONECT   53   54   62  103
CONECT   54   55
CONECT   55   56   58  104
CONECT   56   57  105  106
CONECT   57  107
CONECT   58   59   60  108
CONECT   59  109
CONECT   60   61   62  110
CONECT   61  111
CONECT   62   63  112
CONECT   63  113
CONECT   64   65  114
CONECT   65   66   66  115
CONECT   66   67
CONECT   67  116
END

HMDB0041715
     RDKit          3D
Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside
116122  0  0  0  0  0  0  0  0999 V2000
   -1.7192   -1.3233   -7.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683    0.1042   -7.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749    0.7962   -6.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273    0.1564   -5.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328    0.8437   -3.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258    0.0899   -2.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513   -0.8675   -2.7140 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.3193   -1.6543   -1.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895   -2.6236   -1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6918   -3.4689   -0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6730   -4.4409   -1.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662   -3.3140    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944   -2.3629    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521   -2.1766    1.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942   -2.9675    2.8349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4970   -2.2655    3.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264   -3.2348    4.5518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0356   -2.6348    5.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6111   -3.7254    6.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207   -4.1754    5.1074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1315   -5.3758    4.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7419   -3.5801    4.9730 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7548   -2.3258    5.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902   -3.3838    3.5153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8583   -4.5230    2.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025   -1.5121   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490   -0.5645   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697    0.2865   -1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033    1.1499   -1.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847    1.9622   -1.8024 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7813    1.2427   -1.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841    1.8439   -2.6864 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5662    0.9143   -3.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311    0.2296   -2.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4360    0.5890   -1.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7252    1.7936   -1.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2209   -0.3808   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766   -1.6700   -0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6879   -2.7078   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3601   -4.0217   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9759   -5.0541    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9603   -4.7389    1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6236   -5.7385    1.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3209   -3.4384    1.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3081   -3.1325    2.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607   -2.4420    0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348    3.2009   -2.2933 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5812    3.8097   -3.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602    4.0221   -1.9975 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2097    5.2276   -1.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8562    3.2533   -1.0601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3125    3.9255   -0.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315    4.0737    0.5845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6772    3.3786    1.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193    3.1687    2.3613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6317    2.3259    2.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475    3.0028    2.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723    4.4508    3.1465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8199    4.1363    4.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    5.5459    2.5125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0575    6.7944    2.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372    5.4984    0.9674 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2954    6.2774    0.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828    2.2213   -3.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    2.8776   -5.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268    2.1819   -6.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770    2.8450   -7.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   -1.7280   -6.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140   -1.5429   -6.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448   -1.7688   -8.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835   -0.9140   -5.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7372   -2.6993   -2.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6294   -4.1865   -0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3956   -3.9889    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -3.8897    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115   -3.8191    3.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8479   -2.1016    5.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149   -1.9712    6.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5747   -3.6041    6.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2822   -4.3919    6.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -6.1096    5.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792   -4.1940    5.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1066   -2.3858    6.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743   -2.5459    3.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -5.0770    2.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493   -0.4306    0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402    2.2088   -2.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    2.0481   -3.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451    0.1414   -3.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0517    1.4804   -4.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0058   -0.0277   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1569   -1.9399   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5834   -4.2355   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7505   -6.0872    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4135   -6.7245    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7518   -3.9114    2.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9372   -1.4240    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145    3.2971   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482    3.9337   -3.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    4.1902   -2.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    5.1521   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256    2.9811   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949    3.6563    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758    2.5915    2.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718    1.3077    2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129    2.2159    4.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018    3.8205    2.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871    4.8175    3.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782    4.5307    4.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155    5.4374    2.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089    7.4572    2.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314    5.9040    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    7.0889    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005    2.7994   -3.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760    3.9632   -5.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733    2.2813   -8.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  9 10  1  0
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 53103  1  1
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 56106  1  0
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 59109  1  0
 60110  1  6
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 62112  1  6
 63113  1  0
 64114  1  0
 65115  1  0
 67116  1  0
M  CHG  1   7   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Cyanidin 3-O-(2-O-(6-O-(e)-caffeoyl-beta-D glucoside)-beta-D-glucoside)-5-O-beta-D-glucoside	HMDB

Chemical Formula

C₄₃H₄₉O₂₄

Average Molecular Weight

949.8348

Monoisotopic Molecular Weight

949.261377496

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=CC(O)=C2

InChI Identifier

InChI=1S/C43H48O24/c1-59-25-9-17(4-6-21(25)48)39-26(12-19-23(61-39)10-18(46)11-24(19)62-41-37(57)34(54)31(51)27(13-44)64-41)63-43-40(67-42-38(58)35(55)32(52)28(14-45)65-42)36(56)33(53)29(66-43)15-60-30(50)7-3-16-2-5-20(47)22(49)8-16/h2-12,27-29,31-38,40-45,51-58H,13-15H2,1H3,(H3-,46,47,48,49,50)/p+1/t27-,28-,29-,31-,32-,33-,34+,35+,36+,37-,38-,40-,41-,42+,43-/m1/s1

InChI Key

DGVPBUDMTNUREK-FRWPPZSRSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position 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

Anthocyanidin 3-O-6-p-coumaroyl glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 15277754)

Cellular substructure

Extracellular (HMDB: HMDB0041715)
Cytoplasm (HMDB: HMDB0041715)

Source

Exogenous

Exogenous (HMDB: HMDB0041715)

Food

Food (HMDB: HMDB0041715)

Endogenous

Plant

Plant (HMDB: HMDB0041715)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041715)

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	0.72 g/L	ALOGPS
logP	1.27	ALOGPS
logP	-1.2	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	6.66	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	387.27 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	228.83 m³·mol⁻¹	ChemAxon
Polarizability	91.98 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]+	278.151	30932474
DeepCCS	[M-H]-	276.498	30932474
DeepCCS	[M-2H]-	310.533	30932474
DeepCCS	[M+Na]+	284.308	30932474
AllCCS	[M+H]+	280.0	32859911
AllCCS	[M+H-H2O]+	280.5	32859911
AllCCS	[M+NH4]+	279.5	32859911
AllCCS	[M+Na]+	279.4	32859911
AllCCS	[M-H]-	268.5	32859911
AllCCS	[M+Na-2H]-	273.7	32859911
AllCCS	[M+HCOO]-	279.4	32859911

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-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside 10V, Positive-QTOF	splash10-03dr-0212903702-98dcd971d66cebca6093	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside 20V, Positive-QTOF	splash10-0imi-0417907401-3f874e0dcf2179affcd6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside 40V, Positive-QTOF	splash10-0w4i-0849707000-edfd5a393ed1b7abeb38	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside 10V, Positive-QTOF	splash10-03ej-0600400409-0bd3207adedb48777c7b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside 20V, Positive-QTOF	splash10-01pa-0200303916-af32516282bd5f95699e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside 40V, Positive-QTOF	splash10-01w0-0902101611-5718299e334666765e1c	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 757	15277754	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

Not Available

FooDB ID

FDB029881

KNApSAcK ID

Not Available

Chemspider ID

30777614

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101666798

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside (HMDB0041715)

MOL for HMDB0041715 (Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside)

3D MOL for HMDB0041715 (Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside)

3D SDF for HMDB0041715 (Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside)

3D-SDF for HMDB0041715 (Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside)

PDB for HMDB0041715 (Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside)

3D PDB for HMDB0041715 (Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside)

SMILES for HMDB0041715 (Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside)

INCHI for HMDB0041715 (Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside)

Structure for HMDB0041715 (Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside)

3D Structure for HMDB0041715 (Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra