NP-MRD: Showing NP-Card for 7-hydroxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium (NP0249967)

You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on NP-MRD.

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 12:40:39 UTC

Updated at

2022-09-07 12:40:39 UTC

NP-MRD ID

NP0249967

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-hydroxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium

Description

Delphinidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside) belongs to the class of organic compounds known as anthocyanidin 5-o-6-p-coumaroyl glycosides. These are anthocyanidin 5-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Thus, delphinidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside) is considered to be a flavonoid. Delphinidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside) is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. 7-hydroxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium was first documented in 2020 (PMID: 32736527). Based on a literature review very few articles have been published on Delphinidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside) (PMID: 33110386).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072214402D          

 55 60  0  0  1  0            999 V2000
   -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  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    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
   -5.0013   -3.7125    0.0000 C   0  0  0  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
   -1.4289   -2.4750    0.0000 C   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
    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 O   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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  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
    2.8579    0.0000    0.0000 O   0  3  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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  2  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
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  1  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
    3.5724   -3.7125    0.0000 C   0  0  2  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
    3.5724   -2.8875    0.0000 C   0  0  1  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
    2.8579   -1.6500    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
    0.7145   -3.7125    0.0000 C   0  0  2  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
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  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  2  2  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 26 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  1  1  0  0  0
 35 48  2  0  0  0  0
 48 49  1  0  0  0  0
 18 49  2  0  0  0  0
 23 49  1  0  0  0  0
 16 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 52 53  1  1  0  0  0
 52 54  1  0  0  0  0
 14 54  1  0  0  0  0
 54 55  1  6  0  0  0
M  CHG  1  24   1
M  END

     RDKit          3D

 92 97  0  0  0  0  0  0  0  0999 V2000
    5.8802    1.8034    0.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5168    0.8222   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9153    0.6572    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6645   -0.3178   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0355   -0.4731    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7645   -1.5078   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0652   -1.7257   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7117   -0.9542    0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0377   -1.1967    1.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    0.0720    1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6541    0.3083    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8868   -0.0568   -1.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702    0.0250   -1.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    0.0080   -0.4549 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2623    0.0575   -0.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944    0.6568    0.2062 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2358    0.6443   -0.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097    1.6335   -0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677    2.6195   -1.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885    3.5642   -2.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338    4.5626   -2.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321    3.5441   -2.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099    2.5374   -1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5927    2.4703   -2.0087 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.3772    1.5400   -1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7881    1.6574   -1.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8102    0.8967   -1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1435    1.0712   -1.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1243    0.2873   -1.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4989    2.0338   -2.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8220    2.2243   -2.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5013    2.8117   -3.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8490    3.7983   -4.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1965    2.6312   -2.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8319    0.5383   -0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033   -0.4415   -0.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928   -1.5193    0.5602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8007   -2.6659    0.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9765   -2.8171    1.0048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1498   -3.0069    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9863   -4.1494   -0.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2724   -1.7406    2.0098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3391   -2.2208    2.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0574   -1.4787    2.8807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2463   -0.3597    3.6904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596   -1.2420    2.0360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8388   -2.1414    2.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304    0.6119   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698    1.5942   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   -0.0078    1.5117 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1826    1.0197    2.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365   -1.0763    1.5956 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1746   -2.3025    1.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6870   -1.2447    0.3780 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9990   -1.5711    0.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3190    1.4051    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2298   -1.0321   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3121   -2.1609   -1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6491   -2.5372   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1038   -1.8550    2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4362    0.6954    2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1209    1.1498    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224    0.9828   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3055   -0.7682   -2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536    0.9179    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382    1.7396    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216    2.6697   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066    4.3526   -3.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926    4.3028   -3.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5707    0.1467   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9298   -0.4336   -0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5257    1.6126   -2.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1126    4.3618   -4.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4097    3.2667   -3.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0468   -1.7083    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8798   -3.7793    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2780   -2.1471   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0637   -3.1268    0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4910   -4.9189   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5539   -0.7856    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6313   -1.4820    3.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9286   -2.3878    3.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1780   -0.0567    3.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4200   -0.2377    2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -3.0668    2.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -0.1495    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282   -0.3643    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671    0.9618    2.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426   -0.8457    2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635   -2.9976    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654   -2.1097   -0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4365   -2.0990   -0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
 41 40  1  0
 40 39  1  0
 39 38  1  0
 38 37  1  0
 37 36  1  0
 36 35  1  0
 35 48  2  0
 48 49  1  0
 49 18  2  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12  2  1  0
  2  1  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
 14 54  1  0
 54 55  1  0
 54 52  1  0
 52 53  1  0
 52 50  1  0
 50 51  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 37 46  1  0
 46 47  1  0
 46 44  1  0
 44 45  1  0
 44 42  1  0
 42 43  1  0
 42 39  1  0
 25 35  1  0
 34 26  1  0
 23 49  1  0
 50 16  1  0
 11  5  1  0
 41 79  1  0
 40 77  1  0
 40 78  1  0
 39 76  1  1
 37 75  1  6
 48 86  1  0
 16 66  1  1
 14 65  1  1
 13 63  1  0
 13 64  1  0
  3 56  1  0
  4 57  1  0
  6 58  1  0
  7 59  1  0
  9 60  1  0
 10 61  1  0
 11 62  1  0
 54 91  1  6
 55 92  1  0
 52 89  1  1
 53 90  1  0
 50 87  1  1
 51 88  1  0
 19 67  1  0
 21 68  1  0
 22 69  1  0
 27 70  1  0
 29 71  1  0
 31 72  1  0
 33 73  1  0
 34 74  1  0
 46 84  1  6
 47 85  1  0
 44 82  1  1
 45 83  1  0
 42 80  1  6
 43 81  1  0
M  CHG  1  24   1
M  END


  Mrv1652309072214402D          

 55 60  0  0  1  0            999 V2000
   -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  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    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
   -5.0013   -3.7125    0.0000 C   0  0  0  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
   -1.4289   -2.4750    0.0000 C   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
    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 O   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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  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
    2.8579    0.0000    0.0000 O   0  3  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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  2  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
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  1  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
    3.5724   -3.7125    0.0000 C   0  0  2  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
    3.5724   -2.8875    0.0000 C   0  0  1  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
    2.8579   -1.6500    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
    0.7145   -3.7125    0.0000 C   0  0  2  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
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  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  2  2  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 26 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  1  1  0  0  0
 35 48  2  0  0  0  0
 48 49  1  0  0  0  0
 18 49  2  0  0  0  0
 23 49  1  0  0  0  0
 16 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 52 53  1  1  0  0  0
 52 54  1  0  0  0  0
 14 54  1  0  0  0  0
 54 55  1  6  0  0  0
M  CHG  1  24   1
M  END
> <DATABASE_ID>
NP0249967

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(O[C@@H]4O[C@H](COC(=O)C=CC5=CC=C(O)C=C5)[C@@H](O)[C@H](O)[C@H]4O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O19/c37-12-24-28(44)30(46)32(48)36(54-24)53-23-11-18-21(51-34(23)15-7-19(40)27(43)20(41)8-15)9-17(39)10-22(18)52-35-33(49)31(47)29(45)25(55-35)13-50-26(42)6-3-14-1-4-16(38)5-2-14/h1-11,24-25,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/p+1/t24-,25-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1

> <INCHI_KEY>
QBLJGCXJENARAY-QHVGLBQHSA-O

> <FORMULA>
C36H37O19

> <MOLECULAR_WEIGHT>
773.672

> <EXACT_MASS>
773.192355392

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
74.75024477297507

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
0.8529999999999982

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.576688729976524

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.611932885656105

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678966112616159

> <JCHEM_POLAR_SURFACE_AREA>
319.12

> <JCHEM_REFRACTIVITY>
191.93140000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+1
HETATM   25  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.668  -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       6.668  -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       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    5                                                       
CONECT   12    2   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   54                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   50                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   49                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   49                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   35                                                  
CONECT   26   25   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   26                                                       
CONECT   35   25   36   48                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   46                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   37   47                                                  
CONECT   47   46                                                            
CONECT   48   35   49                                                       
CONECT   49   48   18   23                                                  
CONECT   50   16   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   14   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Value	Source
Delphinidin 3-O-b-D-glucoside 5-O-(6-coumaroyl-b-D-glucoside)	Generator
Delphinidin 3-O-β-D-glucoside 5-O-(6-coumaroyl-β-D-glucoside)	Generator

Chemical Formula

C₃₆H₃₇O₁₉

Average Mass

773.6720 Da

Monoisotopic Mass

773.19236 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC3=C(O[C@@H]4O[C@H](COC(=O)C=CC5=CC=C(O)C=C5)[C@@H](O)[C@H](O)[C@H]4O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C36H36O19/c37-12-24-28(44)30(46)32(48)36(54-24)53-23-11-18-21(51-34(23)15-7-19(40)27(43)20(41)8-15)9-17(39)10-22(18)52-35-33(49)31(47)29(45)25(55-35)13-50-26(42)6-3-14-1-4-16(38)5-2-14/h1-11,24-25,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/p+1/t24-,25-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1

InChI Key

QBLJGCXJENARAY-QHVGLBQHSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin 5-o-6-p-coumaroyl glycosides. These are anthocyanidin 5-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin 5-O-6-p-coumaroyl glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

anthocyanidin glycoside (CHEBI:80468 )
Anthocyanidins (C16351 )
Anthocyanidins and anthocyanins (C16351 )

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

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

58145404

KEGG Compound ID

C16351

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23724731

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rameshkumar MR, Indu P, Arunagirinathan N, Venkatadri B, El-Serehy HA, Ahmad A: Computational selection of flavonoid compounds as inhibitors against SARS-CoV-2 main protease, RNA-dependent RNA polymerase and spike proteins: A molecular docking study. Saudi J Biol Sci. 2021 Jan;28(1):448-458. doi: 10.1016/j.sjbs.2020.10.028. Epub 2020 Oct 22. [PubMed:33110386 ]
Fan R, Sun Q, Zeng J, Zhang X: Contribution of anthocyanin pathways to fruit flesh coloration in pitayas. BMC Plant Biol. 2020 Jul 31;20(1):361. doi: 10.1186/s12870-020-02566-2. [PubMed:32736527 ]
LOTUS database [Link]

Showing NP-Card for 7-hydroxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium (NP0249967)

MOL for NP0249967 (7-hydroxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium)

3D MOL for NP0249967 (7-hydroxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium)

3D SDF for NP0249967 (7-hydroxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium)

3D-SDF for NP0249967 (7-hydroxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium)

PDB for NP0249967 (7-hydroxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium)

3D PDB for NP0249967 (7-hydroxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium)

SMILES for NP0249967 (7-hydroxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium)

INCHI for NP0249967 (7-hydroxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium)

Structure for NP0249967 (7-hydroxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium)

3D Structure for NP0249967 (7-hydroxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium)