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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:04:45 UTC

Update Date

2021-09-23 22:04:45 UTC

HMDB ID

HMDB0302953

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cyanidin 3-O-(6-O-cis-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside 5-O-beta-D-glucopyranoside

Description

Cyanidin 3-o-(6-o-trans-p-coumaroyl-2-o-beta-d-xylopyranosyl)-beta-d-glucopyranoside 5-o-beta-d-glucopyranoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cyanidin 3-o-(6-o-trans-p-coumaroyl-2-o-beta-d-xylopyranosyl)-beta-d-glucopyranoside 5-o-beta-d-glucopyranoside can be found in black elderberry, which makes cyanidin 3-o-(6-o-trans-p-coumaroyl-2-o-beta-d-xylopyranosyl)-beta-d-glucopyranoside 5-o-beta-d-glucopyranoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241220412D          

 63 69  0  0  0  0            999 V2000
   -5.5693    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403    0.2225    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1403   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    1.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9981    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    2.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -2.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9983   -2.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7127   -2.6651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7127   -3.4901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9983   -3.9026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2838   -3.4901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2838   -2.6651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5693   -3.9026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9983   -4.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4272   -3.9026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4272   -2.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1417   -2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258   -3.4900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7114   -3.9025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9969   -3.4900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9969   -2.6650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7114   -2.2525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7114   -1.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824   -3.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114   -4.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403   -3.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403   -4.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966   -7.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570   -8.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2746   -8.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319   -8.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715   -7.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538   -6.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789   -6.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184   -6.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008   -5.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9436   -5.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496   -8.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494   -3.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756   -3.3036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8354   -2.5206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1710   -2.0316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4994   -2.5123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0564   -3.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774   -3.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216   -2.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761   -1.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824   -2.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  4 20  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
  9 38  1  0  0  0  0
 12 19  1  0  0  0  0
 26 20  1  1  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 36 63  1  6  0  0  0
 35 39  1  1  0  0  0
 34 40  1  6  0  0  0
 33 41  1  1  0  0  0
 41 42  1  0  0  0  0
 51 42  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  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
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 46 53  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 54 58  1  0  0  0  0
 55 59  1  1  0  0  0
 59 60  1  0  0  0  0
 56 61  1  1  0  0  0
 57 62  1  6  0  0  0
 58 63  1  1  0  0  0
M  CHG  1   7   1
M  END

HMDB0302953
     RDKit          3D
Cyanidin 3-O-(6-O-cis-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyran...
108114  0  0  0  0  0  0  0  0999 V2000
    4.7733   -1.3339    3.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0105   -2.0050    2.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4312   -2.4149    1.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7840   -3.1187    0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1345   -3.5522    0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931   -3.2034    1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4998   -3.6114    1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7808   -4.3787   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0820   -4.7726   -0.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7496   -4.7268   -0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700   -4.3018   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0307   -2.3067    1.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064   -2.1084    1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717   -0.7169    1.0359 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7929   -0.8373    0.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027    0.4550    0.1284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4928    0.4005   -0.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4151    0.3785   -1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972   -0.1139   -1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334   -0.1858   -2.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9898   -0.6670   -1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617   -1.0270   -0.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0047   -1.4036    0.6093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5844   -1.1634    1.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5549   -1.2917    2.8222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8245   -1.3864    4.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8193   -1.5079    5.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4867   -2.4548    2.7370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7439   -2.0152    3.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6463   -2.9983    1.3392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0709   -4.3094    1.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3288   -2.9105    0.5781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4723   -3.3126   -0.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0318   -0.7291   -2.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8139   -0.3255   -3.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8738   -0.3988   -4.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5843    0.1409   -4.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5050    0.2178   -3.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413    0.6628   -3.7245 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.2757    0.7706   -2.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    1.2883   -3.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746    1.9189   -2.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794    2.2988   -3.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462    2.0215   -4.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472    2.4036   -5.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    1.3895   -5.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4919    1.1016   -6.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    1.0136   -4.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206    1.3654    1.3473 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7492    2.6153    1.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778    3.6523    1.2470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1610    4.2335   -0.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038    5.4263    0.0283 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4635    5.6796   -1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498    6.9233   -0.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    5.4943    1.3653 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3719    4.7151    1.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902    4.7246    2.2179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8762    5.5566    2.4312 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526    0.7017    2.5777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1213   -0.2727    3.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143    0.0633    2.3308 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0636    1.0545    2.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464   -2.1149    2.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9992   -3.3955    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0457   -2.6139    2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2877   -3.3245    1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2920   -5.3304   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9009   -5.3166   -1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6576   -4.5885   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -2.6372    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949   -2.5716    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -0.1920    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132    0.7759   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104   -0.4199   -0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0014   -0.9467    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1395   -0.3255    2.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1514   -0.5329    4.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2146   -2.3168    4.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7642   -2.3846    5.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1810   -3.2535    3.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4811   -2.3942    2.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3708   -2.3649    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4870   -4.9198    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5909   -3.5011    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3798   -3.2742   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0117   -1.0761   -2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5265    0.3584   -4.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4413    0.4469   -5.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747    2.2168   -1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362    2.7963   -2.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754    2.2617   -6.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878    1.3214   -7.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363    0.5126   -5.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    1.3321    1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167    3.3410    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2297    6.2599    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602    5.7626   -2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089    4.8580   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    7.0411   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735    6.5175    1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428    4.9363    2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626    4.3328    3.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8122    6.4540    2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3069   -0.6378    3.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -0.6387    3.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388    1.2828    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  2  0
 16 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 53 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 49 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 11  5  1  0
 62 14  1  0
 40 18  1  0
 48 41  1  0
 58 51  1  0
 38 20  1  0
 32 23  1  0
  3 64  1  0
  4 65  1  0
  6 66  1  0
  7 67  1  0
  9 68  1  0
 10 69  1  0
 11 70  1  0
 13 71  1  0
 13 72  1  0
 14 73  1  6
 16 74  1  6
 19 75  1  0
 23 76  1  6
 25 77  1  1
 26 78  1  0
 26 79  1  0
 27 80  1  0
 28 81  1  1
 29 82  1  0
 30 83  1  6
 31 84  1  0
 32 85  1  1
 33 86  1  0
 34 87  1  0
 36 88  1  0
 37 89  1  0
 42 90  1  0
 43 91  1  0
 45 92  1  0
 47 93  1  0
 48 94  1  0
 49 95  1  1
 51 96  1  1
 53 97  1  1
 54 98  1  0
 54 99  1  0
 55100  1  0
 56101  1  1
 57102  1  0
 58103  1  1
 59104  1  0
 60105  1  1
 61106  1  0
 62107  1  1
 63108  1  0
M  CHG  1  39   1
M  END


  Mrv0541 02241220412D          

 63 69  0  0  0  0            999 V2000
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   -2.7114   -4.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8966   -7.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570   -8.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2746   -8.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319   -8.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9436   -5.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8354   -2.5206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1710   -2.0316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4994   -2.5123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0564   -3.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1761   -1.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824   -2.2525    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
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  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  4 20  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
  9 38  1  0  0  0  0
 12 19  1  0  0  0  0
 26 20  1  1  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 36 63  1  6  0  0  0
 35 39  1  1  0  0  0
 34 40  1  6  0  0  0
 33 41  1  1  0  0  0
 41 42  1  0  0  0  0
 51 42  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  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
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
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 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 54 58  1  0  0  0  0
 55 59  1  1  0  0  0
 59 60  1  0  0  0  0
 56 61  1  1  0  0  0
 57 62  1  6  0  0  0
 58 63  1  1  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
HMDB0302953

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=CC4=C(C=C(O)C=C4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[O+]=C3C3=CC(O)=C(O)C=C3)O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H44O22/c42-13-26-30(49)33(52)36(55)39(60-26)58-24-11-19(45)10-23-20(24)12-25(37(57-23)17-4-7-21(46)22(47)9-17)59-41-38(63-40-35(54)31(50)27(14-43)61-40)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(44)6-2-16/h1-12,26-28,30-36,38-43,49-55H,13-15H2,(H3-,44,45,46,47,48)/p+1/t26-,27-,28-,30-,31+,32-,33+,34+,35-,36-,38-,39-,40+,41-/m1/s1

> <INCHI_KEY>
WBNFGIPSBMHEGF-OLWQACOESA-O

> <FORMULA>
C41H45O22

> <MOLECULAR_WEIGHT>
889.7828

> <EXACT_MASS>
889.240248124

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
87.40269712230351

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
-0.30680000000000174

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.975606205832181

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.647419933440359

> <JCHEM_PKA_STRONGEST_BASIC>
-3.67926738146004

> <JCHEM_POLAR_SURFACE_AREA>
357.81000000000006

> <JCHEM_REFRACTIVITY>
216.40130000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.33e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302953
     RDKit          3D
Cyanidin 3-O-(6-O-cis-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyran...
108114  0  0  0  0  0  0  0  0999 V2000
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    5.0105   -2.0050    2.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4312   -2.4149    1.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7840   -3.1187    0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1345   -3.5522    0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931   -3.2034    1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4998   -3.6114    1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7808   -4.3787   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0820   -4.7726   -0.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7496   -4.7268   -0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700   -4.3018   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0307   -2.3067    1.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064   -2.1084    1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717   -0.7169    1.0359 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7929   -0.8373    0.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027    0.4550    0.1284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4928    0.4005   -0.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4151    0.3785   -1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972   -0.1139   -1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334   -0.1858   -2.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9898   -0.6670   -1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617   -1.0270   -0.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0047   -1.4036    0.6093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5844   -1.1634    1.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8245   -1.3864    4.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8193   -1.5079    5.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4867   -2.4548    2.7370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7439   -2.0152    3.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6463   -2.9983    1.3392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0709   -4.3094    1.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3288   -2.9105    0.5781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4723   -3.3126   -0.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0318   -0.7291   -2.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8139   -0.3255   -3.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8738   -0.3988   -4.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5843    0.1409   -4.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5050    0.2178   -3.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413    0.6628   -3.7245 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.2757    0.7706   -2.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    1.2883   -3.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746    1.9189   -2.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794    2.2988   -3.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462    2.0215   -4.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472    2.4036   -5.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    1.3895   -5.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4919    1.1016   -6.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    1.0136   -4.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206    1.3654    1.3473 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7492    2.6153    1.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778    3.6523    1.2470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1610    4.2335   -0.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038    5.4263    0.0283 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4635    5.6796   -1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498    6.9233   -0.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    5.4943    1.3653 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3719    4.7151    1.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902    4.7246    2.2179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8762    5.5566    2.4312 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526    0.7017    2.5777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1213   -0.2727    3.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143    0.0633    2.3308 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0636    1.0545    2.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464   -2.1149    2.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9992   -3.3955    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0457   -2.6139    2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2877   -3.3245    1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2920   -5.3304   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9009   -5.3166   -1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6576   -4.5885   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -2.6372    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949   -2.5716    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -0.1920    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132    0.7759   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104   -0.4199   -0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0014   -0.9467    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1395   -0.3255    2.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1514   -0.5329    4.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2146   -2.3168    4.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7642   -2.3846    5.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1810   -3.2535    3.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4811   -2.3942    2.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3708   -2.3649    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4870   -4.9198    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5909   -3.5011    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3798   -3.2742   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0117   -1.0761   -2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5265    0.3584   -4.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4413    0.4469   -5.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747    2.2168   -1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362    2.7963   -2.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754    2.2617   -6.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878    1.3214   -7.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363    0.5126   -5.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    1.3321    1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167    3.3410    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2297    6.2599    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602    5.7626   -2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089    4.8580   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    7.0411   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735    6.5175    1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428    4.9363    2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626    4.3328    3.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8122    6.4540    2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    1.4581    3.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069   -0.6378    3.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -0.6387    3.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388    1.2828    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  2  0
 16 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 53 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 49 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 11  5  1  0
 62 14  1  0
 40 18  1  0
 48 41  1  0
 58 51  1  0
 38 20  1  0
 32 23  1  0
  3 64  1  0
  4 65  1  0
  6 66  1  0
  7 67  1  0
  9 68  1  0
 10 69  1  0
 11 70  1  0
 13 71  1  0
 13 72  1  0
 14 73  1  6
 16 74  1  6
 19 75  1  0
 23 76  1  6
 25 77  1  1
 26 78  1  0
 26 79  1  0
 27 80  1  0
 28 81  1  1
 29 82  1  0
 30 83  1  6
 31 84  1  0
 32 85  1  1
 33 86  1  0
 34 87  1  0
 36 88  1  0
 37 89  1  0
 42 90  1  0
 43 91  1  0
 45 92  1  0
 47 93  1  0
 48 94  1  0
 49 95  1  1
 51 96  1  1
 53 97  1  1
 54 98  1  0
 54 99  1  0
 55100  1  0
 56101  1  1
 57102  1  0
 58103  1  1
 59104  1  0
 60105  1  1
 61106  1  0
 62107  1  1
 63108  1  0
M  CHG  1  39   1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -10.396   0.415   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.730  -0.355   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.730  -1.895   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.396  -2.665   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.062  -1.895   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.062  -0.355   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.729   0.415   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0      -7.729  -2.665   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.395  -1.895   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.395  -0.355   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.061   0.415   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.728   2.725   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.061   1.955   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.728  -0.355   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.394   0.415   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.394   1.955   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.060   2.725   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -13.063   0.415   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.728   4.265   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -10.396  -4.205   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -13.063  -4.205   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -14.397  -4.975   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.397  -6.515   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -13.063  -7.285   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.730  -6.515   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.730  -4.975   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -10.396  -7.285   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -13.063  -8.825   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -15.731  -7.285   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -15.731  -4.205   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -17.065  -4.975   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.395  -4.975   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.395  -6.515   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.061  -7.285   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.728  -6.515   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.728  -4.975   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.061  -4.205   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.061  -2.665   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.394  -7.285   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.061  -8.825   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -7.729  -7.285   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -7.729  -8.825   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.407 -13.628   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.520 -15.164   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.246 -16.029   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.860 -15.359   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.747 -13.823   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.020 -12.958   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.681 -12.762   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.568 -11.226   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.841 -10.361   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -9.228 -11.031   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -1.586 -16.225   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -0.466  -6.157   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       1.074  -6.167   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.559  -4.705   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.319  -3.792   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.932  -4.690   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.972  -7.418   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       3.504  -7.267   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       3.027  -4.238   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       0.329  -2.252   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -2.394  -4.205   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   38                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   19                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   17                                                  
CONECT   17   16                                                            
CONECT   18    2                                                            
CONECT   19   12                                                            
CONECT   20    4   26                                                       
CONECT   21   22   26                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   20   21   25                                                  
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   23                                                            
CONECT   30   22   31                                                       
CONECT   31   30                                                            
CONECT   32   33   37                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36   39                                                  
CONECT   36   35   37   63                                                  
CONECT   37   32   36   38                                                  
CONECT   38    9   37                                                       
CONECT   39   35                                                            
CONECT   40   34                                                            
CONECT   41   33   42                                                       
CONECT   42   41   51                                                       
CONECT   43   44   48   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   53                                                  
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
CONECT   49   43   50                                                       
CONECT   50   49   51                                                       
CONECT   51   42   50   52                                                  
CONECT   52   51                                                            
CONECT   53   46                                                            
CONECT   54   55   58                                                       
CONECT   55   54   56   59                                                  
CONECT   56   55   57   61                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   54   63                                                  
CONECT   59   55   60                                                       
CONECT   60   59                                                            
CONECT   61   56                                                            
CONECT   62   57                                                            
CONECT   63   36   58                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  138    0
END

COMPND    HMDB0302953
HETATM    1  O1  UNL     1       4.773  -1.334   3.145  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.011  -2.005   2.107  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.431  -2.415   1.887  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.784  -3.119   0.835  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.134  -3.552   0.545  1.00  0.00           C  
HETATM    6  C5  UNL     1       9.193  -3.203   1.396  1.00  0.00           C  
HETATM    7  C6  UNL     1      10.500  -3.611   1.118  1.00  0.00           C  
HETATM    8  C7  UNL     1      10.781  -4.379  -0.018  1.00  0.00           C  
HETATM    9  O2  UNL     1      12.082  -4.773  -0.278  1.00  0.00           O  
HETATM   10  C8  UNL     1       9.750  -4.727  -0.859  1.00  0.00           C  
HETATM   11  C9  UNL     1       8.470  -4.302  -0.547  1.00  0.00           C  
HETATM   12  O3  UNL     1       4.031  -2.307   1.279  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.706  -2.108   1.157  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.172  -0.717   1.036  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.793  -0.837   0.679  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.503   0.455   0.128  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.493   0.400  -0.723  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.415   0.379  -1.619  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.697  -0.114  -1.178  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.733  -0.186  -2.057  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.990  -0.667  -1.589  1.00  0.00           C  
HETATM   22  O6  UNL     1      -5.062  -1.027  -0.293  1.00  0.00           O  
HETATM   23  C17 UNL     1      -6.005  -1.404   0.609  1.00  0.00           C  
HETATM   24  O7  UNL     1      -5.584  -1.163   1.902  1.00  0.00           O  
HETATM   25  C18 UNL     1      -6.555  -1.292   2.822  1.00  0.00           C  
HETATM   26  C19 UNL     1      -5.824  -1.386   4.195  1.00  0.00           C  
HETATM   27  O8  UNL     1      -6.819  -1.508   5.144  1.00  0.00           O  
HETATM   28  C20 UNL     1      -7.487  -2.455   2.737  1.00  0.00           C  
HETATM   29  O9  UNL     1      -8.744  -2.015   3.166  1.00  0.00           O  
HETATM   30  C21 UNL     1      -7.646  -2.998   1.339  1.00  0.00           C  
HETATM   31  O10 UNL     1      -8.071  -4.309   1.349  1.00  0.00           O  
HETATM   32  C22 UNL     1      -6.329  -2.910   0.578  1.00  0.00           C  
HETATM   33  O11 UNL     1      -6.472  -3.313  -0.718  1.00  0.00           O  
HETATM   34  C23 UNL     1      -6.032  -0.729  -2.472  1.00  0.00           C  
HETATM   35  C24 UNL     1      -5.814  -0.326  -3.773  1.00  0.00           C  
HETATM   36  O12 UNL     1      -6.874  -0.399  -4.655  1.00  0.00           O  
HETATM   37  C25 UNL     1      -4.584   0.141  -4.214  1.00  0.00           C  
HETATM   38  C26 UNL     1      -3.505   0.218  -3.332  1.00  0.00           C  
HETATM   39  O13 UNL     1      -2.341   0.663  -3.724  1.00  0.00           O1+
HETATM   40  C27 UNL     1      -1.276   0.771  -2.937  1.00  0.00           C  
HETATM   41  C28 UNL     1      -0.041   1.288  -3.520  1.00  0.00           C  
HETATM   42  C29 UNL     1       0.975   1.919  -2.893  1.00  0.00           C  
HETATM   43  C30 UNL     1       2.179   2.299  -3.516  1.00  0.00           C  
HETATM   44  C31 UNL     1       2.346   2.022  -4.850  1.00  0.00           C  
HETATM   45  O14 UNL     1       3.547   2.404  -5.470  1.00  0.00           O  
HETATM   46  C32 UNL     1       1.343   1.389  -5.519  1.00  0.00           C  
HETATM   47  O15 UNL     1       1.492   1.102  -6.869  1.00  0.00           O  
HETATM   48  C33 UNL     1       0.147   1.014  -4.888  1.00  0.00           C  
HETATM   49  C34 UNL     1       0.221   1.365   1.347  1.00  0.00           C  
HETATM   50  O16 UNL     1       0.749   2.615   1.213  1.00  0.00           O  
HETATM   51  C35 UNL     1      -0.178   3.652   1.247  1.00  0.00           C  
HETATM   52  O17 UNL     1      -0.161   4.233  -0.025  1.00  0.00           O  
HETATM   53  C36 UNL     1       0.504   5.426   0.028  1.00  0.00           C  
HETATM   54  C37 UNL     1       1.463   5.680  -1.106  1.00  0.00           C  
HETATM   55  O18 UNL     1       2.050   6.923  -0.900  1.00  0.00           O  
HETATM   56  C38 UNL     1       1.212   5.494   1.365  1.00  0.00           C  
HETATM   57  O19 UNL     1       2.372   4.715   1.341  1.00  0.00           O  
HETATM   58  C39 UNL     1       0.190   4.725   2.218  1.00  0.00           C  
HETATM   59  O20 UNL     1      -0.876   5.557   2.431  1.00  0.00           O  
HETATM   60  C40 UNL     1       0.753   0.702   2.578  1.00  0.00           C  
HETATM   61  O21 UNL     1      -0.121  -0.273   3.074  1.00  0.00           O  
HETATM   62  C41 UNL     1       2.114   0.063   2.331  1.00  0.00           C  
HETATM   63  O22 UNL     1       3.064   1.055   2.301  1.00  0.00           O  
HETATM   64  H1  UNL     1       7.146  -2.115   2.612  1.00  0.00           H  
HETATM   65  H2  UNL     1       5.999  -3.395   0.123  1.00  0.00           H  
HETATM   66  H3  UNL     1       9.046  -2.614   2.281  1.00  0.00           H  
HETATM   67  H4  UNL     1      11.288  -3.325   1.788  1.00  0.00           H  
HETATM   68  H5  UNL     1      12.292  -5.330  -1.097  1.00  0.00           H  
HETATM   69  H6  UNL     1       9.901  -5.317  -1.755  1.00  0.00           H  
HETATM   70  H7  UNL     1       7.658  -4.589  -1.229  1.00  0.00           H  
HETATM   71  H8  UNL     1       2.358  -2.637   0.219  1.00  0.00           H  
HETATM   72  H9  UNL     1       2.095  -2.572   2.025  1.00  0.00           H  
HETATM   73  H10 UNL     1       2.675  -0.192   0.213  1.00  0.00           H  
HETATM   74  H11 UNL     1       1.513   0.776  -0.298  1.00  0.00           H  
HETATM   75  H12 UNL     1      -2.810  -0.420  -0.152  1.00  0.00           H  
HETATM   76  H13 UNL     1      -7.001  -0.947   0.348  1.00  0.00           H  
HETATM   77  H14 UNL     1      -7.140  -0.325   2.845  1.00  0.00           H  
HETATM   78  H15 UNL     1      -5.151  -0.533   4.324  1.00  0.00           H  
HETATM   79  H16 UNL     1      -5.215  -2.317   4.124  1.00  0.00           H  
HETATM   80  H17 UNL     1      -6.764  -2.385   5.609  1.00  0.00           H  
HETATM   81  H18 UNL     1      -7.181  -3.253   3.468  1.00  0.00           H  
HETATM   82  H19 UNL     1      -9.481  -2.394   2.624  1.00  0.00           H  
HETATM   83  H20 UNL     1      -8.371  -2.365   0.804  1.00  0.00           H  
HETATM   84  H21 UNL     1      -7.487  -4.920   0.831  1.00  0.00           H  
HETATM   85  H22 UNL     1      -5.591  -3.501   1.158  1.00  0.00           H  
HETATM   86  H23 UNL     1      -7.380  -3.274  -1.098  1.00  0.00           H  
HETATM   87  H24 UNL     1      -7.012  -1.076  -2.189  1.00  0.00           H  
HETATM   88  H25 UNL     1      -7.527   0.358  -4.798  1.00  0.00           H  
HETATM   89  H26 UNL     1      -4.441   0.447  -5.255  1.00  0.00           H  
HETATM   90  H27 UNL     1       0.875   2.217  -1.870  1.00  0.00           H  
HETATM   91  H28 UNL     1       2.936   2.796  -2.918  1.00  0.00           H  
HETATM   92  H29 UNL     1       3.775   2.262  -6.421  1.00  0.00           H  
HETATM   93  H30 UNL     1       2.288   1.321  -7.420  1.00  0.00           H  
HETATM   94  H31 UNL     1      -0.636   0.513  -5.426  1.00  0.00           H  
HETATM   95  H32 UNL     1      -0.898   1.332   1.438  1.00  0.00           H  
HETATM   96  H33 UNL     1      -1.217   3.341   1.416  1.00  0.00           H  
HETATM   97  H34 UNL     1      -0.230   6.260   0.044  1.00  0.00           H  
HETATM   98  H35 UNL     1       0.860   5.763  -2.048  1.00  0.00           H  
HETATM   99  H36 UNL     1       2.209   4.858  -1.214  1.00  0.00           H  
HETATM  100  H37 UNL     1       2.425   7.041  -0.018  1.00  0.00           H  
HETATM  101  H38 UNL     1       1.374   6.517   1.719  1.00  0.00           H  
HETATM  102  H39 UNL     1       2.943   4.936   2.110  1.00  0.00           H  
HETATM  103  H40 UNL     1       0.663   4.333   3.146  1.00  0.00           H  
HETATM  104  H41 UNL     1      -0.812   6.454   2.012  1.00  0.00           H  
HETATM  105  H42 UNL     1       0.952   1.458   3.394  1.00  0.00           H  
HETATM  106  H43 UNL     1       0.307  -0.638   3.900  1.00  0.00           H  
HETATM  107  H44 UNL     1       2.325  -0.639   3.171  1.00  0.00           H  
HETATM  108  H45 UNL     1       3.339   1.283   1.374  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   64
CONECT    4    5   65
CONECT    5    6    6   11
CONECT    6    7   66
CONECT    7    8    8   67
CONECT    8    9   10
CONECT    9   68
CONECT   10   11   11   69
CONECT   11   70
CONECT   12   13
CONECT   13   14   71   72
CONECT   14   15   62   73
CONECT   15   16
CONECT   16   17   49   74
CONECT   17   18
CONECT   18   19   19   40
CONECT   19   20   75
CONECT   20   21   21   38
CONECT   21   22   34
CONECT   22   23
CONECT   23   24   32   76
CONECT   24   25
CONECT   25   26   28   77
CONECT   26   27   78   79
CONECT   27   80
CONECT   28   29   30   81
CONECT   29   82
CONECT   30   31   32   83
CONECT   31   84
CONECT   32   33   85
CONECT   33   86
CONECT   34   35   35   87
CONECT   35   36   37
CONECT   36   88
CONECT   37   38   38   89
CONECT   38   39
CONECT   39   40   40
CONECT   40   41
CONECT   41   42   42   48
CONECT   42   43   90
CONECT   43   44   44   91
CONECT   44   45   46
CONECT   45   92
CONECT   46   47   48   48
CONECT   47   93
CONECT   48   94
CONECT   49   50   60   95
CONECT   50   51
CONECT   51   52   58   96
CONECT   52   53
CONECT   53   54   56   97
CONECT   54   55   98   99
CONECT   55  100
CONECT   56   57   58  101
CONECT   57  102
CONECT   58   59  103
CONECT   59  104
CONECT   60   61   62  105
CONECT   61  106
CONECT   62   63  107
CONECT   63  108
END

HMDB0302953
     RDKit          3D
Cyanidin 3-O-(6-O-cis-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyran...
108114  0  0  0  0  0  0  0  0999 V2000
    4.7733   -1.3339    3.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0105   -2.0050    2.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4312   -2.4149    1.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7840   -3.1187    0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1345   -3.5522    0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931   -3.2034    1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4998   -3.6114    1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7808   -4.3787   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0820   -4.7726   -0.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7496   -4.7268   -0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700   -4.3018   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0307   -2.3067    1.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064   -2.1084    1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717   -0.7169    1.0359 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7929   -0.8373    0.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027    0.4550    0.1284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4928    0.4005   -0.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4151    0.3785   -1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972   -0.1139   -1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334   -0.1858   -2.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9898   -0.6670   -1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617   -1.0270   -0.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0047   -1.4036    0.6093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5844   -1.1634    1.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5549   -1.2917    2.8222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8245   -1.3864    4.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8193   -1.5079    5.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4867   -2.4548    2.7370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7439   -2.0152    3.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6463   -2.9983    1.3392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0709   -4.3094    1.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3288   -2.9105    0.5781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4723   -3.3126   -0.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0318   -0.7291   -2.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8139   -0.3255   -3.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8738   -0.3988   -4.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5843    0.1409   -4.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5050    0.2178   -3.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413    0.6628   -3.7245 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.2757    0.7706   -2.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    1.2883   -3.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746    1.9189   -2.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794    2.2988   -3.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462    2.0215   -4.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472    2.4036   -5.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    1.3895   -5.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4919    1.1016   -6.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    1.0136   -4.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206    1.3654    1.3473 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7492    2.6153    1.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778    3.6523    1.2470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1610    4.2335   -0.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038    5.4263    0.0283 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4635    5.6796   -1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498    6.9233   -0.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    5.4943    1.3653 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3719    4.7151    1.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902    4.7246    2.2179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8762    5.5566    2.4312 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526    0.7017    2.5777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1213   -0.2727    3.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143    0.0633    2.3308 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0636    1.0545    2.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464   -2.1149    2.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9992   -3.3955    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0457   -2.6139    2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2877   -3.3245    1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2920   -5.3304   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9009   -5.3166   -1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6576   -4.5885   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -2.6372    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949   -2.5716    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -0.1920    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132    0.7759   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104   -0.4199   -0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0014   -0.9467    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1395   -0.3255    2.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1514   -0.5329    4.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2146   -2.3168    4.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7642   -2.3846    5.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1810   -3.2535    3.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4811   -2.3942    2.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3708   -2.3649    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4870   -4.9198    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5909   -3.5011    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3798   -3.2742   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0117   -1.0761   -2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5265    0.3584   -4.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4413    0.4469   -5.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747    2.2168   -1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362    2.7963   -2.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754    2.2617   -6.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878    1.3214   -7.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363    0.5126   -5.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    1.3321    1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167    3.3410    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2297    6.2599    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602    5.7626   -2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089    4.8580   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    7.0411   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735    6.5175    1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428    4.9363    2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626    4.3328    3.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8122    6.4540    2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    1.4581    3.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069   -0.6378    3.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -0.6387    3.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388    1.2828    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
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  8  9  1  0
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  2 12  1  0
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 57102  1  0
 58103  1  1
 59104  1  0
 60105  1  1
 61106  1  0
 62107  1  1
 63108  1  0
M  CHG  1  39   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cyanidin 3-O-(6-O-cis-p-coumaroyl-2-O-b-D-xylopyranosyl)-b-D-glucopyranoside 5-O-b-D-glucopyranoside	Generator
Cyanidin 3-O-(6-O-cis-p-coumaroyl-2-O-β-D-xylopyranosyl)-β-D-glucopyranoside 5-O-β-D-glucopyranoside	Generator
Cyanidin 3-O-(6-O-trans-p-coumaroyl-2-O-b-D-xylopyranosyl)-b-D-glucopyranoside 5-O-b-D-glucopyranoside	Generator
Cyanidin 3-O-(6-O-trans-p-coumaroyl-2-O-β-D-xylopyranosyl)-β-D-glucopyranoside 5-O-β-D-glucopyranoside	Generator
Cyanidin 3-O-(6-O-trans-p-coumaroyl-2-O-b-D-xylopyranosyl)-b-D-glucopyranoside 5-O-b-D-glucopyranoside	Generator
Cyanidin 3-O-(6-O-trans-p-coumaroyl-2-O-β-D-xylopyranosyl)-β-D-glucopyranoside 5-O-β-D-glucopyranoside	Generator

Chemical Formula

C₄₁H₄₅O₂₂

Average Molecular Weight

889.7828

Monoisotopic Molecular Weight

889.240248124

IUPAC Name

3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-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

OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=CC4=C(C=C(O)C=C4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[O+]=C3C3=CC(O)=C(O)C=C3)O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C41H44O22/c42-13-26-30(49)33(52)36(55)39(60-26)58-24-11-19(45)10-23-20(24)12-25(37(57-23)17-4-7-21(46)22(47)9-17)59-41-38(63-40-35(54)31(50)27(14-43)61-40)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(44)6-2-16/h1-12,26-28,30-36,38-43,49-55H,13-15H2,(H3-,44,45,46,47,48)/p+1/t26-,27-,28-,30-,31+,32-,33+,34+,35-,36-,38-,39-,40+,41-/m1/s1

InChI Key

WBNFGIPSBMHEGF-OLWQACOESA-O

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 3-O-p-coumaroyl glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Black elderberry (FooDB: FOOD00166)

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	1.51	ALOGPS
logP	-0.31	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.65	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	357.81 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	216.4 m³·mol⁻¹	ChemAxon
Polarizability	87.4 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]+	272.219	32859911
AllCCS	[M+H-H2O]+	272.52	32859911
AllCCS	[M+Na]+	271.787	32859911
AllCCS	[M+NH4]+	271.89	32859911
AllCCS	[M-H]-	260.487	32859911
AllCCS	[M+Na-2H]-	265.309	32859911
AllCCS	[M+HCOO]-	270.642	32859911
DeepCCS	[M+H]+	275.13	30932474
DeepCCS	[M-H]-	273.407	30932474
DeepCCS	[M-2H]-	307.439	30932474
DeepCCS	[M+Na]+	281.323	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6-O-cis-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside 5-O-beta-D-glucopyranoside 10V, Positive-QTOF	splash10-0006-0300000090-e9e6db4d78a34eaf15e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6-O-cis-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside 5-O-beta-D-glucopyranoside 20V, Positive-QTOF	splash10-002b-1500000090-33ae959a6cf8ef0ecabb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6-O-cis-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside 5-O-beta-D-glucopyranoside 40V, Positive-QTOF	splash10-03ed-6900000020-469f703aaf63e8f96d2f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6-O-cis-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside 5-O-beta-D-glucopyranoside 10V, Negative-QTOF	splash10-000j-1600000090-0992a0310695e181e148	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6-O-cis-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside 5-O-beta-D-glucopyranoside 20V, Negative-QTOF	splash10-000t-1900000010-f3a5f0d33e5e310fa7ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6-O-cis-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside 5-O-beta-D-glucopyranoside 40V, Negative-QTOF	splash10-0fsm-5900000000-bc99215d01d3372b3d5f	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

FDB007033

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 Cyanidin 3-O-(6-O-cis-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside 5-O-beta-D-glucopyranoside (HMDB0302953)

MOL for HMDB0302953 (Cyanidin 3-O-(6-O-cis-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside 5-O-beta-D-glucopyranoside)

3D MOL for HMDB0302953 (Cyanidin 3-O-(6-O-cis-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside 5-O-beta-D-glucopyranoside)

3D SDF for HMDB0302953 (Cyanidin 3-O-(6-O-cis-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside 5-O-beta-D-glucopyranoside)

3D-SDF for HMDB0302953 (Cyanidin 3-O-(6-O-cis-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside 5-O-beta-D-glucopyranoside)

PDB for HMDB0302953 (Cyanidin 3-O-(6-O-cis-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside 5-O-beta-D-glucopyranoside)

3D PDB for HMDB0302953 (Cyanidin 3-O-(6-O-cis-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside 5-O-beta-D-glucopyranoside)

SMILES for HMDB0302953 (Cyanidin 3-O-(6-O-cis-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside 5-O-beta-D-glucopyranoside)

INCHI for HMDB0302953 (Cyanidin 3-O-(6-O-cis-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside 5-O-beta-D-glucopyranoside)

Structure for HMDB0302953 (Cyanidin 3-O-(6-O-cis-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside 5-O-beta-D-glucopyranoside)

3D Structure for HMDB0302953 (Cyanidin 3-O-(6-O-cis-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside 5-O-beta-D-glucopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra