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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 05:31:14 UTC

Update Date

2021-09-23 05:31:14 UTC

HMDB ID

HMDB0301993

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Malvidin 3-(6-(4-feruloyl-alpha-rhamnosyl)-beta-glucoside) 5-beta-glucoside

Description

Malvidin 3-(6-(4-feruloyl-alpha-rhamnosyl)-beta-glucoside) 5-beta-glucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Malvidin 3-(6-(4-feruloyl-alpha-rhamnosyl)-beta-glucoside) 5-beta-glucoside can be found in potato, which makes malvidin 3-(6-(4-feruloyl-alpha-rhamnosyl)-beta-glucoside) 5-beta-glucoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212252D          

 69 75  0  0  0  0            999 V2000
   -4.7143    1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4288    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4288    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7143    0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9998    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9998    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854    1.6795    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2854    0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274    2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    2.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432    1.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7143   -0.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    3.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    4.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870    2.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870    1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432   -0.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8577   -1.2080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8577   -2.0331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1432   -2.4456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4288   -2.0331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4288   -1.2080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7143   -2.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5722   -0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5722   -2.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432   -3.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2866   -1.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709   -2.0330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8564   -2.4455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1419   -2.0330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1419   -1.2080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8564   -0.7955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8564    0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275   -0.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854   -2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564   -3.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275   -2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9998   -4.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9998   -5.3330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2853   -5.7455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5709   -5.3330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5709   -4.5080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2854   -4.0955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2853   -3.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564   -4.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7143   -5.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564   -5.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1728   -7.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9978   -7.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4103   -7.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9979   -8.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1729   -8.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7603   -7.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978   -7.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5228   -7.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9353   -7.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853   -7.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853   -6.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4103   -6.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2353   -6.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2353   -7.9995    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
  5  6  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
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  9 41  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 29 18  1  1  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  1  0  0  0
 27 26  1  0  0  0  0
 26 32  1  6  0  0  0
 27 28  1  0  0  0  0
 27 33  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  1  6  0  0  0
 31 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 36 43  1  1  0  0  0
 38 37  1  0  0  0  0
 37 44  1  6  0  0  0
 38 39  1  0  0  0  0
 38 45  1  1  0  0  0
 39 40  1  0  0  0  0
 39 42  1  6  0  0  0
 40 41  1  1  0  0  0
 43 52  1  0  0  0  0
 46 47  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 54  1  6  0  0  0
 49 48  1  0  0  0  0
 48 66  1  1  0  0  0
 49 50  1  0  0  0  0
 49 55  1  6  0  0  0
 50 51  1  0  0  0  0
 50 53  1  6  0  0  0
 51 52  1  1  0  0  0
 56 57  2  0  0  0  0
 56 61  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 64  1  0  0  0  0
 62 63  1  0  0  0  0
 62 65  2  0  0  0  0
 63 64  2  0  0  0  0
 62 66  1  0  0  0  0
 57 67  1  0  0  0  0
 67 68  1  0  0  0  0
 58 69  1  0  0  0  0
M  CHG  1   7   1
M  END

HMDB0301993
     RDKit          3D
Malvidin 3-(6-(4-feruloyl-alpha-rhamnosyl)-beta-glucoside) 5-beta-glucoside
122128  0  0  0  0  0  0  0  0999 V2000
   12.2373    0.4263   -2.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2748    0.0630   -1.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8355   -0.5228   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5003   -0.7154   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0876   -1.2993    0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6615   -1.4603    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1169   -2.0009    2.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7212   -2.1807    2.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3758   -2.7247    3.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6536   -1.8123    1.5473 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3227   -1.9943    1.8668 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7485   -0.6083    2.2261 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6392   -0.0064    3.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4646   -0.8780    2.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6095   -1.0344    1.5549 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1626    0.2688    1.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8508    0.4949    1.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463   -0.2856    0.6302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4346   -0.0296    0.9886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118   -0.0067    0.0846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8356    1.3609   -0.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237    1.7974   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1838    0.9068   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4748    1.3853   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5699    0.5359   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5249   -0.7842   -0.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9938   -1.9686   -0.1104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0844   -2.7948   -1.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6974   -4.0910   -0.9483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3166   -4.8483   -2.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4648   -4.8735   -3.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9461   -4.7788   -0.3967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5606   -5.8173    0.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6975   -3.7526    0.4409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7163   -3.2011   -0.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7371   -2.7445    1.0199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8135   -3.4028    1.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8735    1.1299   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0378    2.4622   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3420    3.0107   -0.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9512    3.2759   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6690    2.7543   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6546    3.5263   -0.3394 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.3812    3.1644   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    4.1963   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8386    5.5076    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0038    6.5943    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226    7.8595    0.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141    8.0386    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815    6.4306   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337    7.5521   -0.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756    5.1744   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    5.0169   -0.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314    3.7854   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568    4.0884   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390   -0.5647   -1.2769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0011   -1.7569   -1.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8115   -0.9338   -1.5935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5539   -0.9404   -2.9476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0271    0.0942   -0.8319 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3152    0.1882   -1.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3338   -1.6748    0.4130 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4137   -2.4654   -0.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753   -2.6469    0.9936 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5707   -3.5341    1.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0761   -1.6623    1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4263   -1.4707    1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8231   -0.8934    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1916   -0.6993   -0.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7179    0.6434   -3.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6970    1.2865   -2.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6062   -0.4813   -2.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7324   -0.4167   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9611   -1.1153    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8446   -2.3537    2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -2.5090    2.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892    0.0108    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6920   -0.0167    2.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398    1.0857    3.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736   -0.5899    4.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -1.6306    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826    0.2179    2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101    1.5671    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191   -1.3584    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359   -0.5768    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60114  1  1
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 62116  1  6
 63117  1  0
 64118  1  6
 65119  1  0
 66120  1  0
 67121  1  0
 69122  1  0
M  CHG  1  43   1
M  END


  Mrv0541 02241212252D          

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 67 68  1  0  0  0  0
 58 69  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
HMDB0301993

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@H]2[C@H](C)O[C@@H](OC[C@H]3O[C@@H](OC4=CC5=C(C=C(O)C=C5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[O+]=C4C4=CC(OC)=C(O)C(OC)=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H52O24/c1-17-41(69-31(49)8-6-18-5-7-22(48)25(9-18)59-2)37(55)40(58)43(63-17)62-16-30-34(52)36(54)39(57)45(68-30)66-28-14-21-23(64-42(28)19-10-26(60-3)32(50)27(11-19)61-4)12-20(47)13-24(21)65-44-38(56)35(53)33(51)29(15-46)67-44/h5-14,17,29-30,33-41,43-46,51-58H,15-16H2,1-4H3,(H2-,47,48,49,50)/p+1/t17-,29+,30+,33+,34+,35-,36-,37-,38+,39+,40+,41-,43+,44+,45+/m0/s1

> <INCHI_KEY>
VEUBIJCEGPLGKZ-WXIIDWJUSA-O

> <FORMULA>
C45H53O24

> <MOLECULAR_WEIGHT>
977.8879

> <EXACT_MASS>
977.292677624

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
96.0954652736597

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
-0.36740000000000195

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.8713474529892515

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.641840723751656

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678957597563917

> <JCHEM_POLAR_SURFACE_AREA>
365.27000000000004

> <JCHEM_REFRACTIVITY>
238.22880000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301993
     RDKit          3D
Malvidin 3-(6-(4-feruloyl-alpha-rhamnosyl)-beta-glucoside) 5-beta-glucoside
122128  0  0  0  0  0  0  0  0999 V2000
   12.2373    0.4263   -2.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2748    0.0630   -1.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8355   -0.5228   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5003   -0.7154   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0876   -1.2993    0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6615   -1.4603    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1169   -2.0009    2.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7212   -2.1807    2.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3758   -2.7247    3.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6536   -1.8123    1.5473 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6392   -0.0064    3.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4646   -0.8780    2.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7163   -3.2011   -0.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2390   -0.5647   -1.2769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0011   -1.7569   -1.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5539   -0.9404   -2.9476 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4137   -2.4654   -0.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4263   -1.4707    1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8231   -0.8934    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6970    1.2865   -2.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4398    1.0857    3.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736   -0.5899    4.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -1.6306    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826    0.2179    2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101    1.5671    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191   -1.3584    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359   -0.5768    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0641   -0.1431   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9347   -2.0240    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9131   -4.1616   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0059   -5.8818   -1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4937   -4.2996   -2.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8776   -5.7576   -2.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6170   -5.1459   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3736   -6.2061    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1394   -4.2984    1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2372   -2.5630    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3044   -2.0578    1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6340   -2.9754    2.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7108    0.4224   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7076    3.1641   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2080    8.4714   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4090   -2.5368   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
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 69122  1  0
M  CHG  1  43   1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -8.800   3.135   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.134   2.365   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.134   0.825   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.800   0.055   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.466   0.825   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.466   2.365   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.133   3.135   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0      -6.133   0.055   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.799   0.825   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.799   2.365   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.465   3.135   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.132   2.365   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.798   3.135   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.798   4.675   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.132   5.445   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.465   4.675   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -11.467   3.135   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -8.800  -1.485   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.132   6.985   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.465   7.755   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.536   5.445   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.536   2.365   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.536   0.825   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -11.467  -1.485   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -12.801  -2.255   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.801  -3.795   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.467  -4.565   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.134  -3.795   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.134  -2.255   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.800  -4.565   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -14.135  -1.485   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -14.135  -4.565   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -11.467  -6.105   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -15.468  -2.255   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.799  -2.255   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.799  -3.795   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.465  -4.565   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.132  -3.795   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.132  -2.255   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.465  -1.485   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.465   0.055   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -0.798  -1.485   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -6.133  -4.565   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.465  -6.105   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.798  -4.565   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -7.466  -8.415   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -7.466  -9.955   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.133 -10.725   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.799  -9.955   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.799  -8.415   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.133  -7.645   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.133  -6.105   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -3.465  -7.645   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -8.800 -10.725   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.465 -10.725   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -11.523 -13.599   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -13.063 -13.599   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -13.833 -14.932   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -13.063 -16.266   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -11.523 -16.266   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -10.753 -14.932   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -6.903 -13.599   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -8.443 -13.599   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -9.213 -14.932   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -6.133 -14.932   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -6.133 -12.265   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -13.833 -12.265   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0     -15.373 -12.265   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0     -15.373 -14.932   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   41                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16   19                                                  
CONECT   16   11   15                                                       
CONECT   17    2                                                            
CONECT   18    4   29                                                       
CONECT   19   15   20                                                       
CONECT   20   19                                                            
CONECT   21   14                                                            
CONECT   22   13   23                                                       
CONECT   23   22                                                            
CONECT   24   25   29                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29   30                                                  
CONECT   29   18   24   28                                                  
CONECT   30   28                                                            
CONECT   31   25   34                                                       
CONECT   32   26                                                            
CONECT   33   27                                                            
CONECT   34   31                                                            
CONECT   35   36   40                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38   44                                                  
CONECT   38   37   39   45                                                  
CONECT   39   38   40   42                                                  
CONECT   40   35   39   41                                                  
CONECT   41    9   40                                                       
CONECT   42   39                                                            
CONECT   43   36   52                                                       
CONECT   44   37                                                            
CONECT   45   38                                                            
CONECT   46   47   51                                                       
CONECT   47   46   48   54                                                  
CONECT   48   47   49   66                                                  
CONECT   49   48   50   55                                                  
CONECT   50   49   51   53                                                  
CONECT   51   46   50   52                                                  
CONECT   52   43   51                                                       
CONECT   53   50                                                            
CONECT   54   47                                                            
CONECT   55   49                                                            
CONECT   56   57   61                                                       
CONECT   57   56   58   67                                                  
CONECT   58   57   59   69                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   56   60   64                                                  
CONECT   62   63   65   66                                                  
CONECT   63   62   64                                                       
CONECT   64   61   63                                                       
CONECT   65   62                                                            
CONECT   66   48   62                                                       
CONECT   67   57   68                                                       
CONECT   68   67                                                            
CONECT   69   58                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  150    0
END

COMPND    HMDB0301993
HETATM    1  C1  UNL     1      12.237   0.426  -2.834  1.00  0.00           C  
HETATM    2  O1  UNL     1      13.275   0.063  -1.922  1.00  0.00           O  
HETATM    3  C2  UNL     1      12.836  -0.523  -0.712  1.00  0.00           C  
HETATM    4  C3  UNL     1      11.500  -0.715  -0.435  1.00  0.00           C  
HETATM    5  C4  UNL     1      11.088  -1.299   0.771  1.00  0.00           C  
HETATM    6  C5  UNL     1       9.661  -1.460   1.001  1.00  0.00           C  
HETATM    7  C6  UNL     1       9.117  -2.001   2.068  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.721  -2.181   2.347  1.00  0.00           C  
HETATM    9  O2  UNL     1       7.376  -2.725   3.430  1.00  0.00           O  
HETATM   10  O3  UNL     1       6.654  -1.812   1.547  1.00  0.00           O  
HETATM   11  C8  UNL     1       5.323  -1.994   1.867  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.748  -0.608   2.226  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.639  -0.006   3.255  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.465  -0.878   2.699  1.00  0.00           O  
HETATM   15  C11 UNL     1       2.610  -1.034   1.555  1.00  0.00           C  
HETATM   16  O5  UNL     1       2.163   0.269   1.217  1.00  0.00           O  
HETATM   17  C12 UNL     1       0.851   0.495   1.479  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.146  -0.286   0.630  1.00  0.00           C  
HETATM   19  O6  UNL     1      -1.435  -0.030   0.989  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.412  -0.007   0.085  1.00  0.00           C  
HETATM   21  O7  UNL     1      -2.836   1.361  -0.081  1.00  0.00           O  
HETATM   22  C15 UNL     1      -4.124   1.797  -0.180  1.00  0.00           C  
HETATM   23  C16 UNL     1      -5.184   0.907  -0.213  1.00  0.00           C  
HETATM   24  C17 UNL     1      -6.475   1.385  -0.310  1.00  0.00           C  
HETATM   25  C18 UNL     1      -7.570   0.536  -0.363  1.00  0.00           C  
HETATM   26  O8  UNL     1      -7.525  -0.784  -0.318  1.00  0.00           O  
HETATM   27  C19 UNL     1      -6.994  -1.969  -0.110  1.00  0.00           C  
HETATM   28  O9  UNL     1      -7.084  -2.795  -1.266  1.00  0.00           O  
HETATM   29  C20 UNL     1      -6.697  -4.091  -0.948  1.00  0.00           C  
HETATM   30  C21 UNL     1      -6.317  -4.848  -2.220  1.00  0.00           C  
HETATM   31  O10 UNL     1      -7.465  -4.873  -3.038  1.00  0.00           O  
HETATM   32  C22 UNL     1      -7.946  -4.779  -0.397  1.00  0.00           C  
HETATM   33  O11 UNL     1      -7.561  -5.817   0.424  1.00  0.00           O  
HETATM   34  C23 UNL     1      -8.698  -3.753   0.441  1.00  0.00           C  
HETATM   35  O12 UNL     1      -9.716  -3.201  -0.299  1.00  0.00           O  
HETATM   36  C24 UNL     1      -7.737  -2.744   1.020  1.00  0.00           C  
HETATM   37  O13 UNL     1      -6.814  -3.403   1.822  1.00  0.00           O  
HETATM   38  C25 UNL     1      -8.873   1.130  -0.484  1.00  0.00           C  
HETATM   39  C26 UNL     1      -9.038   2.462  -0.542  1.00  0.00           C  
HETATM   40  O14 UNL     1     -10.342   3.011  -0.658  1.00  0.00           O  
HETATM   41  C27 UNL     1      -7.951   3.276  -0.488  1.00  0.00           C  
HETATM   42  C28 UNL     1      -6.669   2.754  -0.375  1.00  0.00           C  
HETATM   43  O15 UNL     1      -5.655   3.526  -0.339  1.00  0.00           O1+
HETATM   44  C29 UNL     1      -4.381   3.164  -0.247  1.00  0.00           C  
HETATM   45  C30 UNL     1      -3.378   4.196  -0.219  1.00  0.00           C  
HETATM   46  C31 UNL     1      -3.839   5.508   0.035  1.00  0.00           C  
HETATM   47  C32 UNL     1      -3.004   6.594   0.032  1.00  0.00           C  
HETATM   48  O16 UNL     1      -3.523   7.860   0.292  1.00  0.00           O  
HETATM   49  C33 UNL     1      -4.914   8.039   0.557  1.00  0.00           C  
HETATM   50  C34 UNL     1      -1.681   6.431  -0.224  1.00  0.00           C  
HETATM   51  O17 UNL     1      -0.834   7.552  -0.223  1.00  0.00           O  
HETATM   52  C35 UNL     1      -1.176   5.174  -0.481  1.00  0.00           C  
HETATM   53  O18 UNL     1       0.140   5.017  -0.742  1.00  0.00           O  
HETATM   54  C36 UNL     1       0.731   3.785  -1.031  1.00  0.00           C  
HETATM   55  C37 UNL     1      -2.057   4.088  -0.468  1.00  0.00           C  
HETATM   56  C38 UNL     1      -2.239  -0.565  -1.277  1.00  0.00           C  
HETATM   57  O19 UNL     1      -3.001  -1.757  -1.381  1.00  0.00           O  
HETATM   58  C39 UNL     1      -0.811  -0.934  -1.594  1.00  0.00           C  
HETATM   59  O20 UNL     1      -0.554  -0.940  -2.948  1.00  0.00           O  
HETATM   60  C40 UNL     1       0.027   0.094  -0.832  1.00  0.00           C  
HETATM   61  O21 UNL     1       1.315   0.188  -1.263  1.00  0.00           O  
HETATM   62  C41 UNL     1       3.334  -1.675   0.413  1.00  0.00           C  
HETATM   63  O22 UNL     1       2.414  -2.465  -0.288  1.00  0.00           O  
HETATM   64  C42 UNL     1       4.375  -2.647   0.994  1.00  0.00           C  
HETATM   65  O23 UNL     1       3.571  -3.534   1.765  1.00  0.00           O  
HETATM   66  C43 UNL     1      12.076  -1.662   1.642  1.00  0.00           C  
HETATM   67  C44 UNL     1      13.426  -1.471   1.370  1.00  0.00           C  
HETATM   68  C45 UNL     1      13.823  -0.893   0.178  1.00  0.00           C  
HETATM   69  O24 UNL     1      15.192  -0.699  -0.097  1.00  0.00           O  
HETATM   70  H1  UNL     1      12.718   0.643  -3.801  1.00  0.00           H  
HETATM   71  H2  UNL     1      11.697   1.286  -2.413  1.00  0.00           H  
HETATM   72  H3  UNL     1      11.606  -0.481  -2.932  1.00  0.00           H  
HETATM   73  H4  UNL     1      10.732  -0.417  -1.131  1.00  0.00           H  
HETATM   74  H5  UNL     1       8.961  -1.115   0.243  1.00  0.00           H  
HETATM   75  H6  UNL     1       9.845  -2.354   2.821  1.00  0.00           H  
HETATM   76  H7  UNL     1       5.328  -2.509   2.886  1.00  0.00           H  
HETATM   77  H8  UNL     1       4.689   0.011   1.333  1.00  0.00           H  
HETATM   78  H9  UNL     1       6.692  -0.017   2.836  1.00  0.00           H  
HETATM   79  H10 UNL     1       5.440   1.086   3.399  1.00  0.00           H  
HETATM   80  H11 UNL     1       5.674  -0.590   4.183  1.00  0.00           H  
HETATM   81  H12 UNL     1       1.778  -1.631   1.935  1.00  0.00           H  
HETATM   82  H13 UNL     1       0.683   0.218   2.568  1.00  0.00           H  
HETATM   83  H14 UNL     1       0.610   1.567   1.440  1.00  0.00           H  
HETATM   84  H15 UNL     1       0.119  -1.358   0.727  1.00  0.00           H  
HETATM   85  H16 UNL     1      -3.336  -0.577   0.502  1.00  0.00           H  
HETATM   86  H17 UNL     1      -5.064  -0.143  -0.181  1.00  0.00           H  
HETATM   87  H18 UNL     1      -5.935  -2.024   0.184  1.00  0.00           H  
HETATM   88  H19 UNL     1      -5.913  -4.162  -0.200  1.00  0.00           H  
HETATM   89  H20 UNL     1      -6.006  -5.882  -1.998  1.00  0.00           H  
HETATM   90  H21 UNL     1      -5.494  -4.300  -2.743  1.00  0.00           H  
HETATM   91  H22 UNL     1      -7.878  -5.758  -2.957  1.00  0.00           H  
HETATM   92  H23 UNL     1      -8.617  -5.146  -1.167  1.00  0.00           H  
HETATM   93  H24 UNL     1      -8.374  -6.206   0.812  1.00  0.00           H  
HETATM   94  H25 UNL     1      -9.139  -4.298   1.305  1.00  0.00           H  
HETATM   95  H26 UNL     1     -10.237  -2.563   0.234  1.00  0.00           H  
HETATM   96  H27 UNL     1      -8.304  -2.058   1.663  1.00  0.00           H  
HETATM   97  H28 UNL     1      -6.634  -2.975   2.681  1.00  0.00           H  
HETATM   98  H29 UNL     1      -9.711   0.422  -0.528  1.00  0.00           H  
HETATM   99  H30 UNL     1     -10.708   3.164  -1.590  1.00  0.00           H  
HETATM  100  H31 UNL     1      -8.011   4.347  -0.532  1.00  0.00           H  
HETATM  101  H32 UNL     1      -4.891   5.662   0.242  1.00  0.00           H  
HETATM  102  H33 UNL     1      -5.063   9.109   0.787  1.00  0.00           H  
HETATM  103  H34 UNL     1      -5.538   7.774  -0.300  1.00  0.00           H  
HETATM  104  H35 UNL     1      -5.224   7.433   1.440  1.00  0.00           H  
HETATM  105  H36 UNL     1      -1.208   8.471  -0.030  1.00  0.00           H  
HETATM  106  H37 UNL     1       1.673   4.039  -1.614  1.00  0.00           H  
HETATM  107  H38 UNL     1       0.065   3.233  -1.753  1.00  0.00           H  
HETATM  108  H39 UNL     1       0.993   3.226  -0.140  1.00  0.00           H  
HETATM  109  H40 UNL     1      -1.644   3.090  -0.684  1.00  0.00           H  
HETATM  110  H41 UNL     1      -2.603   0.141  -2.078  1.00  0.00           H  
HETATM  111  H42 UNL     1      -2.409  -2.537  -1.426  1.00  0.00           H  
HETATM  112  H43 UNL     1      -0.630  -1.927  -1.120  1.00  0.00           H  
HETATM  113  H44 UNL     1      -0.671  -1.896  -3.255  1.00  0.00           H  
HETATM  114  H45 UNL     1      -0.481   1.065  -0.977  1.00  0.00           H  
HETATM  115  H46 UNL     1       1.426   0.831  -2.006  1.00  0.00           H  
HETATM  116  H47 UNL     1       3.776  -0.898  -0.204  1.00  0.00           H  
HETATM  117  H48 UNL     1       2.878  -2.917  -1.053  1.00  0.00           H  
HETATM  118  H49 UNL     1       4.768  -3.317   0.199  1.00  0.00           H  
HETATM  119  H50 UNL     1       4.095  -3.841   2.541  1.00  0.00           H  
HETATM  120  H51 UNL     1      11.790  -2.120   2.590  1.00  0.00           H  
HETATM  121  H52 UNL     1      14.187  -1.765   2.068  1.00  0.00           H  
HETATM  122  H53 UNL     1      15.465  -0.269  -0.973  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3
CONECT    3    4    4   68
CONECT    4    5   73
CONECT    5    6   66   66
CONECT    6    7    7   74
CONECT    7    8   75
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   64   76
CONECT   12   13   14   77
CONECT   13   78   79   80
CONECT   14   15
CONECT   15   16   62   81
CONECT   16   17
CONECT   17   18   82   83
CONECT   18   19   60   84
CONECT   19   20
CONECT   20   21   56   85
CONECT   21   22
CONECT   22   23   23   44
CONECT   23   24   86
CONECT   24   25   25   42
CONECT   25   26   38
CONECT   26   27
CONECT   27   28   36   87
CONECT   28   29
CONECT   29   30   32   88
CONECT   30   31   89   90
CONECT   31   91
CONECT   32   33   34   92
CONECT   33   93
CONECT   34   35   36   94
CONECT   35   95
CONECT   36   37   96
CONECT   37   97
CONECT   38   39   39   98
CONECT   39   40   41
CONECT   40   99
CONECT   41   42   42  100
CONECT   42   43
CONECT   43   44   44
CONECT   44   45
CONECT   45   46   46   55
CONECT   46   47  101
CONECT   47   48   50   50
CONECT   48   49
CONECT   49  102  103  104
CONECT   50   51   52
CONECT   51  105
CONECT   52   53   55   55
CONECT   53   54
CONECT   54  106  107  108
CONECT   55  109
CONECT   56   57   58  110
CONECT   57  111
CONECT   58   59   60  112
CONECT   59  113
CONECT   60   61  114
CONECT   61  115
CONECT   62   63   64  116
CONECT   63  117
CONECT   64   65  118
CONECT   65  119
CONECT   66   67  120
CONECT   67   68   68  121
CONECT   68   69
CONECT   69  122
END

HMDB0301993
     RDKit          3D
Malvidin 3-(6-(4-feruloyl-alpha-rhamnosyl)-beta-glucoside) 5-beta-glucoside
122128  0  0  0  0  0  0  0  0999 V2000
   12.2373    0.4263   -2.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5003   -0.7154   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6615   -1.4603    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1169   -2.0009    2.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7212   -2.1807    2.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6536   -1.8123    1.5473 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3227   -1.9943    1.8668 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7485   -0.6083    2.2261 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6392   -0.0064    3.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6095   -1.0344    1.5549 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1626    0.2688    1.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  43   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Malvidin 3-(6-(4-feruloyl-a-rhamnosyl)-b-glucoside) 5-b-glucoside	Generator
Malvidin 3-(6-(4-feruloyl-α-rhamnosyl)-β-glucoside) 5-β-glucoside	Generator

Chemical Formula

C₄₅H₅₃O₂₄

Average Molecular Weight

977.8879

Monoisotopic Molecular Weight

977.292677624

IUPAC Name

3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-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(\C=C\C(=O)O[C@H]2[C@H](C)O[C@@H](OC[C@H]3O[C@@H](OC4=CC5=C(C=C(O)C=C5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[O+]=C4C4=CC(OC)=C(O)C(OC)=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)=CC=C1O

InChI Identifier

InChI=1S/C45H52O24/c1-17-41(69-31(49)8-6-18-5-7-22(48)25(9-18)59-2)37(55)40(58)43(63-17)62-16-30-34(52)36(54)39(57)45(68-30)66-28-14-21-23(64-42(28)19-10-26(60-3)32(50)27(11-19)61-4)12-20(47)13-24(21)65-44-38(56)35(53)33(51)29(15-46)67-44/h5-14,17,29-30,33-41,43-46,51-58H,15-16H2,1-4H3,(H2-,47,48,49,50)/p+1/t17-,29+,30+,33+,34+,35-,36-,37-,38+,39+,40+,41-,43+,44+,45+/m0/s1

InChI Key

VEUBIJCEGPLGKZ-WXIIDWJUSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-5-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-5-o-glycoside
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Disaccharide
Glycosyl compound
Benzopyran
1-benzopyran
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Anisole
Phenol ether
Styrene
Phenoxy compound
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Oxane
Enoate ester
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Acetal
Ether
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Oxacycle
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

Not Available

Potato (FooDB: FOOD00175)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.83	ALOGPS
logP	-0.37	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.64	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	365.27 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	238.23 m³·mol⁻¹	ChemAxon
Polarizability	96.1 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
AllCCS	[M+H]+	286.968	32859911
AllCCS	[M+H-H2O]+	287.491	32859911
AllCCS	[M+Na]+	286.277	32859911
AllCCS	[M+NH4]+	286.438	32859911
AllCCS	[M-H]-	275.463	32859911
AllCCS	[M+Na-2H]-	281.012	32859911
AllCCS	[M+HCOO]-	287.087	32859911
DeepCCS	[M+H]+	299.999	30932474
DeepCCS	[M-H]-	298.346	30932474
DeepCCS	[M-2H]-	332.382	30932474
DeepCCS	[M+Na]+	306.156	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6-(4-feruloyl-alpha-rhamnosyl)-beta-glucoside) 5-beta-glucoside 10V, Positive-QTOF	splash10-004i-0100000009-1596cdeef265b5127592	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6-(4-feruloyl-alpha-rhamnosyl)-beta-glucoside) 5-beta-glucoside 20V, Positive-QTOF	splash10-00kr-0200000009-0a80e483db9a9f67ccd8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6-(4-feruloyl-alpha-rhamnosyl)-beta-glucoside) 5-beta-glucoside 40V, Positive-QTOF	splash10-03dj-5900000014-98c176fba4263ad65588	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6-(4-feruloyl-alpha-rhamnosyl)-beta-glucoside) 5-beta-glucoside 10V, Negative-QTOF	splash10-004i-1100000009-967f98318c9a063a8172	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6-(4-feruloyl-alpha-rhamnosyl)-beta-glucoside) 5-beta-glucoside 20V, Negative-QTOF	splash10-0059-4500000009-e1818c2a8bb8e64d54da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6-(4-feruloyl-alpha-rhamnosyl)-beta-glucoside) 5-beta-glucoside 40V, Negative-QTOF	splash10-0596-9100100000-dad5e25516cd56a7d63f	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001724

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Malvidin 3-(6-(4-feruloyl-alpha-rhamnosyl)-beta-glucoside) 5-beta-glucoside (HMDB0301993)

MOL for HMDB0301993 (Malvidin 3-(6-(4-feruloyl-alpha-rhamnosyl)-beta-glucoside) 5-beta-glucoside)

3D MOL for HMDB0301993 (Malvidin 3-(6-(4-feruloyl-alpha-rhamnosyl)-beta-glucoside) 5-beta-glucoside)

3D SDF for HMDB0301993 (Malvidin 3-(6-(4-feruloyl-alpha-rhamnosyl)-beta-glucoside) 5-beta-glucoside)

3D-SDF for HMDB0301993 (Malvidin 3-(6-(4-feruloyl-alpha-rhamnosyl)-beta-glucoside) 5-beta-glucoside)

PDB for HMDB0301993 (Malvidin 3-(6-(4-feruloyl-alpha-rhamnosyl)-beta-glucoside) 5-beta-glucoside)

3D PDB for HMDB0301993 (Malvidin 3-(6-(4-feruloyl-alpha-rhamnosyl)-beta-glucoside) 5-beta-glucoside)

SMILES for HMDB0301993 (Malvidin 3-(6-(4-feruloyl-alpha-rhamnosyl)-beta-glucoside) 5-beta-glucoside)

INCHI for HMDB0301993 (Malvidin 3-(6-(4-feruloyl-alpha-rhamnosyl)-beta-glucoside) 5-beta-glucoside)

Structure for HMDB0301993 (Malvidin 3-(6-(4-feruloyl-alpha-rhamnosyl)-beta-glucoside) 5-beta-glucoside)

3D Structure for HMDB0301993 (Malvidin 3-(6-(4-feruloyl-alpha-rhamnosyl)-beta-glucoside) 5-beta-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra