NP-MRD: Showing NP-Card for Petunidin 3-rutinoside-5-glucoside (NP0054499)

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Record Information

Version

2.0

Created at

2022-04-28 00:50:05 UTC

Updated at

2022-04-28 00:50:05 UTC

NP-MRD ID

NP0054499

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Petunidin 3-rutinoside-5-glucoside

Description

2-(3,4-Dihydroxy-5-methoxyphenyl)-7-hydroxy-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium 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. Petunidin 3-rutinoside-5-glucoside is found in Berberis buxifolia , Petunia reitzii, Petunia x hybrida, Solanum nigrum L. var. guineense and Vicia villosa . Based on a literature review very few articles have been published on 2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282202502D          

 55 60  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  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.2868    2.4750    0.0000 C   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
    5.0013   -0.4125    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  1  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
   -2.1434   -2.8875    0.0000 C   0  0  2  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
   -1.4289   -4.1250    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   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  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
   -2.8579   -2.4750    0.0000 O   0  0  0  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    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  6  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  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  6  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  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  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  1  0  0  0
 23 27  1  1  0  0  0
 22 28  1  1  0  0  0
 21 29  1  6  0  0  0
 15 30  1  1  0  0  0
 14 31  1  1  0  0  0
 13 32  1  1  0  0  0
  8 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 41  1  0  0  0  0
 35 42  1  0  0  0  0
  3 43  1  0  0  0  0
 44 43  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 48 50  1  6  0  0  0
 50 51  1  0  0  0  0
 47 52  1  1  0  0  0
 46 53  1  6  0  0  0
 45 54  1  6  0  0  0
  1 55  1  0  0  0  0
M  CHG  1   7   1
M  END

     RDKit          3D

 98103  0  0  0  0  0  0  0  0999 V2000
    1.1800    6.0592    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    6.0290   -1.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    5.2172   -2.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847    4.2744   -1.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.5030   -2.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801    2.4618   -2.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815    2.4107   -2.8990 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.2252    1.5303   -2.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3480    1.5108   -3.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3331    0.5727   -3.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4648    0.5796   -4.1366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2416   -0.3532   -2.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0856   -0.3408   -1.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9298   -1.1931   -0.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7629   -2.0389    0.4245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3535   -3.3421   -0.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2435   -4.2311    0.9617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3953   -5.4000    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274   -4.9638    0.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6455   -4.8084    1.2433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7662   -5.2901    2.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6086   -3.7007    0.8999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9374   -3.7343   -0.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9785   -2.3812    1.2878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9030   -1.3319    1.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0759    0.6289   -1.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9743    0.6252   -0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395    1.5952   -1.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930    1.5591   -0.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938    1.6273    0.3765 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8557    0.3589    0.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206    0.5239    0.8769 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0722   -0.6245    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914   -0.2387    1.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3205   -1.1200    0.9506 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8273   -1.4763    2.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857   -2.4596    2.1720 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4047   -2.5174    3.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8817   -2.2749    1.1801 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0589   -1.8523    1.8310 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5583   -1.4276   -0.0025 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7464   -0.6912   -0.2806 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4729   -0.4212    0.2171 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0413    0.0930   -1.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212    0.5610    2.3840 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1110    1.2376    2.9441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217    1.1726    2.7813 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8812    1.7472    4.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    2.1823    1.7844 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0156    3.3079    1.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792    3.6898   -3.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974    4.5964   -4.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554    4.7519   -5.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    5.3396   -3.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555    6.2844   -3.9893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519    5.8610    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501    5.4362    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9067    7.1242    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6260    4.1416   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3920    2.2518   -4.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2318    1.1629   -3.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9782   -1.1140   -2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880   -1.8172    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8111   -3.8161    1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940   -5.9433   -0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3014   -6.1417    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844   -5.3010    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8032   -5.6520    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6846   -5.2319    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5330   -3.8001    1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001   -4.6562   -0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6251   -2.4736    2.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4679   -0.5100    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285   -0.0591   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    2.2715   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552    1.4383    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696   -1.5586    0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829   -0.6545   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297   -2.0419    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2373   -3.4424    2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140   -3.5358    3.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2308   -1.7784    3.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6340   -2.3048    4.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1371   -3.3088    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8412   -2.2564    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3645   -1.9870   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0187   -0.7410   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8557    0.3891    0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831   -0.5497   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226   -0.5184    2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    0.7364    3.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    0.3499    2.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181    2.6458    3.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112    2.4632    2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965    3.4126    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632    3.1012   -4.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    4.2042   -6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443    6.3864   -4.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 51  2  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 54 55  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
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 15 16  1  0
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 24 25  1  0
 13 26  2  0
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 32 45  1  0
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 28  6  1  0
 49 30  1  0
 26  8  1  0
 43 35  1  0
 24 15  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
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 51 96  1  0
 53 97  1  0
 55 98  1  0
  9 60  1  0
 11 61  1  0
 12 62  1  0
 15 63  1  1
 17 64  1  1
 18 65  1  0
 18 66  1  0
 19 67  1  0
 20 68  1  6
 21 69  1  0
 22 70  1  1
 23 71  1  0
 24 72  1  1
 25 73  1  0
 27 74  1  0
 30 75  1  6
 32 76  1  6
 33 77  1  0
 33 78  1  0
 35 79  1  6
 37 80  1  6
 38 81  1  0
 38 82  1  0
 38 83  1  0
 39 84  1  6
 40 85  1  0
 41 86  1  6
 42 87  1  0
 43 88  1  1
 44 89  1  0
 45 90  1  1
 46 91  1  0
 47 92  1  1
 48 93  1  0
 49 94  1  1
 50 95  1  0
M  CHG  1   7   1
M  END


  Mrv1652304282202502D          

 55 60  0  0  1  0            999 V2000
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    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
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    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  1  0  0  0  0  0  0  0  0  0
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    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.2868    2.4750    0.0000 C   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
    5.0013   -0.4125    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  1  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
   -2.1434   -2.8875    0.0000 C   0  0  2  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
   -1.4289   -4.1250    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   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  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
   -2.8579   -2.4750    0.0000 O   0  0  0  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    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  6  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  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  6  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  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  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  1  0  0  0
 23 27  1  1  0  0  0
 22 28  1  1  0  0  0
 21 29  1  6  0  0  0
 15 30  1  1  0  0  0
 14 31  1  1  0  0  0
 13 32  1  1  0  0  0
  8 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 41  1  0  0  0  0
 35 42  1  0  0  0  0
  3 43  1  0  0  0  0
 44 43  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 48 50  1  6  0  0  0
 50 51  1  0  0  0  0
 47 52  1  1  0  0  0
 46 53  1  6  0  0  0
 45 54  1  6  0  0  0
  1 55  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
NP0054499

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(O)=C1O)C1=[O+]C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)=C2C=C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H42O21/c1-10-21(38)25(42)28(45)32(50-10)49-9-20-24(41)27(44)30(47)34(55-20)53-18-7-13-15(51-31(18)11-3-14(37)22(39)17(4-11)48-2)5-12(36)6-16(13)52-33-29(46)26(43)23(40)19(8-35)54-33/h3-7,10,19-21,23-30,32-35,38,40-47H,8-9H2,1-2H3,(H2-,36,37,39)/p+1/t10-,19-,20-,21+,23-,24-,25+,26+,27-,28-,29+,30-,32-,33-,34-/m1/s1

> <INCHI_KEY>
MPTHMSBOMBFQPY-VLNPNZPESA-O

> <FORMULA>
C34H43O21

> <MOLECULAR_WEIGHT>
787.696

> <EXACT_MASS>
787.229134825

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
74.83394860358904

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-3.560100000000001

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.439194573784867

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.663224156778236

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789468869085615

> <JCHEM_POLAR_SURFACE_AREA>
340.74

> <JCHEM_REFRACTIVITY>
185.73470000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-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  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+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       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.334  -6.930   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      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6   55                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   33                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   32                                                  
CONECT   14   13   15   31                                                  
CONECT   15   14   16   30                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24                                                            
CONECT   27   23                                                            
CONECT   28   22                                                            
CONECT   29   21                                                            
CONECT   30   15                                                            
CONECT   31   14                                                            
CONECT   32   13                                                            
CONECT   33    8   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   33                                                       
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   36                                                            
CONECT   42   35                                                            
CONECT   43    3   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46   54                                                  
CONECT   46   45   47   53                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48   44                                                       
CONECT   50   48   51                                                       
CONECT   51   50                                                            
CONECT   52   47                                                            
CONECT   53   46                                                            
CONECT   54   45                                                            
CONECT   55    1                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₃O₂₁

Average Mass

787.6960 Da

Monoisotopic Mass

787.22913 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(O)=C1O)C1=[O+]C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)=C2C=C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C34H42O21/c1-10-21(38)25(42)28(45)32(50-10)49-9-20-24(41)27(44)30(47)34(55-20)53-18-7-13-15(51-31(18)11-3-14(37)22(39)17(4-11)48-2)5-12(36)6-16(13)52-33-29(46)26(43)23(40)19(8-35)54-33/h3-7,10,19-21,23-30,32-35,38,40-47H,8-9H2,1-2H3,(H2-,36,37,39)/p+1/t10-,19-,20-,21+,23-,24-,25+,26+,27-,28-,29+,30-,32-,33-,34-/m1/s1

InChI Key

MPTHMSBOMBFQPY-VLNPNZPESA-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
Berberis buxifolia	Plant	KNApSAcK
Petunia reitzii	Plant	KNApSAcK
Petunia x hybrida	Plant	KNApSAcK
Solanum nigrum L. var. guineense	Plant	KNApSAcK
Vicia villosa	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
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
7-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
1-benzopyran
Methoxyphenol
Benzopyran
Phenoxy compound
Methoxybenzene
Phenol ether
Catechol
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Oxane
Monocyclic benzene moiety
Heteroaromatic compound
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	-0.19	ALOGPS
logP	-3.6	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	6.66	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	340.74 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	185.73 m³·mol⁻¹	ChemAxon
Polarizability	74.83 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

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

154497198

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Petunidin 3-rutinoside-5-glucoside (NP0054499)

MOL for NP0054499 (Petunidin 3-rutinoside-5-glucoside)

3D MOL for NP0054499 (Petunidin 3-rutinoside-5-glucoside)

3D SDF for NP0054499 (Petunidin 3-rutinoside-5-glucoside)

3D-SDF for NP0054499 (Petunidin 3-rutinoside-5-glucoside)

PDB for NP0054499 (Petunidin 3-rutinoside-5-glucoside)

3D PDB for NP0054499 (Petunidin 3-rutinoside-5-glucoside)

SMILES for NP0054499 (Petunidin 3-rutinoside-5-glucoside)

INCHI for NP0054499 (Petunidin 3-rutinoside-5-glucoside)

Structure for NP0054499 (Petunidin 3-rutinoside-5-glucoside)

3D Structure for NP0054499 (Petunidin 3-rutinoside-5-glucoside)