NP-MRD: Showing NP-Card for Cyanidin 3-O-[2''-O-(xylosyl) glucoside] 5-O-(6'''-O-malonyl) glucoside (NP0055069)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 01:13:15 UTC

Updated at

2022-04-28 01:13:15 UTC

NP-MRD ID

NP0055069

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyanidin 3-O-[2''-O-(xylosyl) glucoside] 5-O-(6'''-O-malonyl) glucoside

Description

Cyanidin 3-O-[2''-O-(xylosyl) glucoside] 5-O-(6'''-O-malonyl) glucoside 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. Cyanidin 3-O-[2''-O-(xylosyl) glucoside] 5-O-(6'''-O-malonyl) glucoside is found in Arabidopsis thaliana. Based on a literature review very few articles have been published on Cyanidin 3-O-[2''-O-(xylosyl) glucoside] 5-O-(6'''-O-malonyl) glucoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282203132D          

 58 63  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  1  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  6  0  0  0
 15 29  1  6  0  0  0
 14 30  1  1  0  0  0
 30 31  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 36 38  1  0  0  0  0
 35 39  1  0  0  0  0
  3 40  1  0  0  0  0
 41 40  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 41 48  1  0  0  0  0
 48 49  1  6  0  0  0
 43 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
  1 58  1  0  0  0  0
M  CHG  1   7   1
M  END

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
    9.2341    2.7922   -0.8028 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2228    2.5995   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3925    3.3410   -0.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1377    1.5770    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7992    0.9327    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4300    0.4350   -0.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9663    0.8617    2.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6977    0.2815    2.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7839    0.9277    1.1205 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4895    0.4058    1.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8416    0.8480   -0.0104 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6714    0.1528   -0.2328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476   -0.6526   -1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528   -0.8975   -2.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -1.7489   -3.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9344   -1.9451   -4.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393   -2.3282   -3.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -2.1067   -2.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696   -2.6432   -2.3950 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.2959   -2.4687   -1.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679   -3.1663   -1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540   -3.0367   -0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529   -3.7438   -1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9644   -4.5983   -2.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1379   -5.3185   -2.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8605   -4.7294   -2.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9777   -5.6105   -4.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6979   -4.0489   -2.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857   -1.6447   -0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653   -1.3996    0.5675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175   -0.6418    1.7138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9134   -1.3414    2.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276   -1.2192    3.6477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1318   -2.2278    3.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731   -3.5358    3.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607    0.1648    3.8582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6376    0.5399    5.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424    1.1485    3.0553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4010    1.0531    3.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522    0.5690    1.6328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0161    0.2694    1.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976    0.9721    0.0681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6521    0.1269   -0.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9038    0.2324   -1.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2076    1.6456   -2.0223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5292    1.6766   -2.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0804    2.5840   -0.8642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3557    3.0830   -0.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5350    1.9260    0.3773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5830    1.3342    1.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657   -1.0426   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852   -1.2705   -1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839    2.3516    0.1740 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9054    2.5016    1.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364    3.0245    0.1829 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8319    4.3988    0.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    2.4027    1.3459 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9638    3.0141    1.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4975    4.1726    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3804    2.0100    1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9238    0.7847    0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840    0.4156    3.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7842   -0.8220    1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1628    0.7310    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247    0.7725   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167   -0.4379   -2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303   -1.3682   -5.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -2.9801   -4.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125   -2.3683    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6632   -3.5792   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1513   -5.9401   -3.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -5.7123   -4.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313   -4.1705   -3.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987   -0.1431    1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   -1.5481    4.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9334   -2.0823    4.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4904   -2.1684    2.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037   -3.8438    2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5993    0.1971    3.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2862    0.0003    5.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172    2.1723    3.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705    1.8521    3.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123    1.3142    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5324    1.6287   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9080   -0.4167   -2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6785   -0.0351   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5518    1.9705   -2.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8542    2.6145   -2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4681    3.4663   -1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2331    3.7506    0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595    2.7730    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0395    2.0325    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606   -0.3844    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    2.6653   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101    1.6440    1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4585    2.7648   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    4.8359   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1731    2.6238    2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540    4.0014    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 34  1  0
 34 33  1  0
 33 32  1  0
 32 31  1  0
 31 30  1  0
 30 29  1  0
 29 51  2  0
 51 52  1  0
 52 13  2  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  5  1  0
  5  6  2  0
  5  4  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  0
  9 57  1  0
 57 58  1  0
 57 55  1  0
 55 56  1  0
 55 53  1  0
 53 54  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 31 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 40 38  1  0
 38 39  1  0
 38 36  1  0
 36 37  1  0
 36 33  1  0
 20 29  1  0
 28 21  1  0
 49 42  1  0
 18 52  1  0
 53 11  1  0
 35 78  1  0
 34 76  1  0
 34 77  1  0
 33 75  1  1
 31 74  1  1
 51 93  1  0
 11 65  1  6
  9 64  1  6
  8 62  1  0
  8 63  1  0
  4 60  1  0
  4 61  1  0
  3 59  1  0
 57 98  1  1
 58 99  1  0
 55 96  1  6
 56 97  1  0
 53 94  1  6
 54 95  1  0
 14 66  1  0
 16 67  1  0
 17 68  1  0
 22 69  1  0
 23 70  1  0
 25 71  1  0
 27 72  1  0
 28 73  1  0
 40 83  1  6
 42 84  1  6
 44 85  1  0
 44 86  1  0
 45 87  1  6
 46 88  1  0
 47 89  1  6
 48 90  1  0
 49 91  1  1
 50 92  1  0
 38 81  1  6
 39 82  1  0
 36 79  1  6
 37 80  1  0
M  CHG  1  19   1
M  END


  Mrv1652304282203132D          

 58 63  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  1  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  6  0  0  0
 15 29  1  6  0  0  0
 14 30  1  1  0  0  0
 30 31  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 36 38  1  0  0  0  0
 35 39  1  0  0  0  0
  3 40  1  0  0  0  0
 41 40  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 41 48  1  0  0  0  0
 48 49  1  6  0  0  0
 43 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
  1 58  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
NP0055069

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(O[C@@H]4O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@@H]4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H40O23/c36-8-20-25(45)28(48)32(58-33-29(49)24(44)16(40)9-52-33)35(56-20)55-19-6-13-17(53-31(19)11-1-2-14(38)15(39)3-11)4-12(37)5-18(13)54-34-30(50)27(47)26(46)21(57-34)10-51-23(43)7-22(41)42/h1-6,16,20-21,24-30,32-36,40,44-50H,7-10H2,(H3-,37,38,39,41,42)/p+1/t16-,20-,21-,24-,25-,26-,27+,28-,29-,30+,32+,33-,34-,35-/m1/s1

> <INCHI_KEY>
CVAUKYVPQCYVDV-IPDRLXFSSA-O

> <FORMULA>
C35H41O23

> <MOLECULAR_WEIGHT>
829.689

> <EXACT_MASS>
829.203314

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
77.069045297052

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-3.4320000000000013

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.648387381753397

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3241423054227375

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678966004708503

> <JCHEM_POLAR_SURFACE_AREA>
374.88

> <JCHEM_REFRACTIVITY>
190.3483000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.50e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6   58                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   32                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   30                                                  
CONECT   15   14   16   29                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   12   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   20   28                                                  
CONECT   28   27                                                            
CONECT   29   15                                                            
CONECT   30   14   31                                                       
CONECT   31   30                                                            
CONECT   32    8   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   32                                                       
CONECT   38   36                                                            
CONECT   39   35                                                            
CONECT   40    3   41                                                       
CONECT   41   40   42   48                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   50                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   41   49                                                  
CONECT   49   48                                                            
CONECT   50   43   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58    1                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₁O₂₃

Average Mass

829.6890 Da

Monoisotopic Mass

829.20331 Da

IUPAC Name

5-{[(2S,3S,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-1lambda4-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC3=C(O[C@@H]4O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@@H]4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C35H40O23/c36-8-20-25(45)28(48)32(58-33-29(49)24(44)16(40)9-52-33)35(56-20)55-19-6-13-17(53-31(19)11-1-2-14(38)15(39)3-11)4-12(37)5-18(13)54-34-30(50)27(47)26(46)21(57-34)10-51-23(43)7-22(41)42/h1-6,16,20-21,24-30,32-36,40,44-50H,7-10H2,(H3-,37,38,39,41,42)/p+1/t16-,20-,21-,24-,25-,26-,27+,28-,29-,30+,32+,33-,34-,35-/m1/s1

InChI Key

CVAUKYVPQCYVDV-IPDRLXFSSA-O

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Arabidopsis thaliana	Plant	KNApSAcK

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
Hydroxyflavonoid
7-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
1-benzopyran
Benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
1,3-dicarbonyl compound
Oxane
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	-0.1	ALOGPS
logP	-3.4	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	374.88 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	190.35 m³·mol⁻¹	ChemAxon
Polarizability	77.07 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00007655

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

139031042

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Cyanidin 3-O-[2''-O-(xylosyl) glucoside] 5-O-(6'''-O-malonyl) glucoside (NP0055069)

MOL for NP0055069 (Cyanidin 3-O-[2''-O-(xylosyl) glucoside] 5-O-(6'''-O-malonyl) glucoside)

3D MOL for NP0055069 (Cyanidin 3-O-[2''-O-(xylosyl) glucoside] 5-O-(6'''-O-malonyl) glucoside)

3D SDF for NP0055069 (Cyanidin 3-O-[2''-O-(xylosyl) glucoside] 5-O-(6'''-O-malonyl) glucoside)

3D-SDF for NP0055069 (Cyanidin 3-O-[2''-O-(xylosyl) glucoside] 5-O-(6'''-O-malonyl) glucoside)

PDB for NP0055069 (Cyanidin 3-O-[2''-O-(xylosyl) glucoside] 5-O-(6'''-O-malonyl) glucoside)

3D PDB for NP0055069 (Cyanidin 3-O-[2''-O-(xylosyl) glucoside] 5-O-(6'''-O-malonyl) glucoside)

SMILES for NP0055069 (Cyanidin 3-O-[2''-O-(xylosyl) glucoside] 5-O-(6'''-O-malonyl) glucoside)

INCHI for NP0055069 (Cyanidin 3-O-[2''-O-(xylosyl) glucoside] 5-O-(6'''-O-malonyl) glucoside)

Structure for NP0055069 (Cyanidin 3-O-[2''-O-(xylosyl) glucoside] 5-O-(6'''-O-malonyl) glucoside)

3D Structure for NP0055069 (Cyanidin 3-O-[2''-O-(xylosyl) glucoside] 5-O-(6'''-O-malonyl) glucoside)