NP-MRD: Showing NP-Card for (2s,4s,5r)-6-[(acetyloxy)methyl]-4,5-dihydroxy-2-{[7-hydroxy-5-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}oxan-3-yl 3,4,5-trihydroxybenzoate (NP0234776)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 17:01:32 UTC

Updated at

2022-09-06 17:01:32 UTC

NP-MRD ID

NP0234776

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,4s,5r)-6-[(acetyloxy)methyl]-4,5-dihydroxy-2-{[7-hydroxy-5-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}oxan-3-yl 3,4,5-trihydroxybenzoate

Description

(2s,4s,5r)-6-[(acetyloxy)methyl]-4,5-dihydroxy-2-{[7-hydroxy-5-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}oxan-3-yl 3,4,5-trihydroxybenzoate is found in Nymphaea marliacea.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062219012D          

 47 51  0  0  1  0            999 V2000
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  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
    0.7145   -0.4125    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   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
    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
    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
    1.4289   -1.6500    0.0000 O   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
    0.0000   -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  0  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   -2.4750    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   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
   -2.1434    2.0625    0.0000 O   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
   -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
   -3.5724   -1.2375    0.0000 O   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
   -5.0013   -0.4125    0.0000 O   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 O   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
   -0.7145    2.0625    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
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 22 30  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 35 43  1  0  0  0  0
 31 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
  6 46  1  0  0  0  0
 46 47  1  1  0  0  0
M  END

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
    0.1863    7.9059    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    6.6162    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6308    6.3784    0.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387    5.6474   -0.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119    4.4021   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433    3.5827   -1.6707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0425    2.3511   -2.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    1.4026   -0.9857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5130    0.3241   -1.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338   -0.7382   -1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1016   -1.5572   -2.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7963   -2.7095   -2.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815   -3.5112   -3.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8972   -3.1859   -4.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265   -4.6628   -3.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153   -5.0623   -2.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0393   -6.2363   -2.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239   -4.2552   -1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152   -3.0885   -1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -2.3221   -0.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189   -1.1789   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3996   -0.4816    1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124   -0.7287    1.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742   -0.1815    2.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1985   -0.4407    3.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054    0.6654    3.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4974    1.2189    4.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932    0.9271    3.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9890    1.7511    3.6800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511    0.3498    1.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424    1.1728   -1.0670 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0339    0.0850   -0.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441   -1.0370   -0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869   -0.9728   -2.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113   -2.2288   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237   -3.2570   -0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786   -4.3852   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994   -5.4199   -0.7732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402   -4.5331    1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111   -5.6857    1.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254   -3.4984    1.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454   -3.5598    3.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528   -2.3292    1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    2.4114   -0.4999 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7551    2.3899   -0.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095    3.6717   -1.1109 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7214    4.2047   -2.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056    8.6177   -0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873    7.8235    0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1895    8.3880    1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    3.9075    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4837    4.5456   -1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759    4.1936   -2.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863    2.0278   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110   -1.2645   -2.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3664   -5.3337   -4.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6883   -6.5947   -2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127   -4.5461   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3226   -1.3955    1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4665   -0.0424    4.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422    1.8272    5.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765    2.2258    4.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694    0.5632    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406    1.0014   -2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1422   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7971   -5.3642   -1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9879   -5.8983    2.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877   -4.3748    3.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2675   -1.5287    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208    2.4215    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948    3.2922   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184    4.4527   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    3.9870   -2.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 21  2  0
 21 20  1  0
 20 19  1  0
 19 18  2  0
 18 16  1  0
 16 17  1  0
 16 15  2  0
 15 13  1  0
 13 14  2  0
 13 12  1  0
 12 11  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
  8 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 31 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46  6  1  0
 11 10  1  0
 30 22  1  0
 43 35  1  0
 12 19  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  6
  8 54  1  1
 18 58  1  0
 17 57  1  0
 15 56  1  0
 11 55  1  0
 23 59  1  0
 25 60  1  0
 27 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  6
 36 65  1  0
 38 66  1  0
 40 67  1  0
 42 68  1  0
 43 69  1  0
 44 70  1  1
 45 71  1  0
 46 72  1  1
 47 73  1  0
M  END


  Mrv1652309062219012D          

 47 51  0  0  1  0            999 V2000
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  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
    0.7145   -0.4125    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   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
    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
    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
    1.4289   -1.6500    0.0000 O   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
    0.0000   -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  0  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   -2.4750    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   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
   -2.1434    2.0625    0.0000 O   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
   -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
   -3.5724   -1.2375    0.0000 O   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
   -5.0013   -0.4125    0.0000 O   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 O   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
   -0.7145    2.0625    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
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 22 30  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 35 43  1  0  0  0  0
 31 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
  6 46  1  0  0  0  0
 46 47  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0234776

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC1O[C@@H](OC2=C(OC3=CC(O)=CC(=O)C3=C2)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O17/c1-10(31)43-9-22-25(40)26(41)28(47-29(42)12-4-18(36)24(39)19(37)5-12)30(46-22)45-21-8-14-15(33)6-13(32)7-20(14)44-27(21)11-2-16(34)23(38)17(35)3-11/h2-8,22,25-26,28,30,32,34-41H,9H2,1H3/t22?,25-,26-,28?,30+/m0/s1

> <INCHI_KEY>
RAUICJTZOIGUTL-TWHGIFLJSA-N

> <FORMULA>
C30H26O17

> <MOLECULAR_WEIGHT>
658.521

> <EXACT_MASS>
658.116999377

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
61.25430030294551

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R)-6-[(acetyloxy)methyl]-4,5-dihydroxy-2-{[7-hydroxy-5-oxo-2-(3,4,5-trihydroxyphenyl)-5H-chromen-3-yl]oxy}oxan-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
0.43800803766666657

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.92185477432698

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.544415331493344

> <JCHEM_PKA_STRONGEST_BASIC>
7.32288804234978

> <JCHEM_POLAR_SURFACE_AREA>
279.42999999999995

> <JCHEM_REFRACTIVITY>
158.25359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-6-[(acetyloxy)methyl]-4,5-dihydroxy-2-{[7-hydroxy-5-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}oxan-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.000   6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   46                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   31                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   21                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   12   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   10   22                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   22                                                       
CONECT   31    8   32   44                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   43                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   35                                                       
CONECT   44   31   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44    6   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₆O₁₇

Average Mass

658.5210 Da

Monoisotopic Mass

658.11700 Da

IUPAC Name

(2S,4S,5R)-6-[(acetyloxy)methyl]-4,5-dihydroxy-2-{[7-hydroxy-5-oxo-2-(3,4,5-trihydroxyphenyl)-5H-chromen-3-yl]oxy}oxan-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

(2S,4S,5R)-6-[(acetyloxy)methyl]-4,5-dihydroxy-2-{[7-hydroxy-5-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}oxan-3-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1O[C@@H](OC2=C(OC3=CC(O)=CC(=O)C3=C2)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C30H26O17/c1-10(31)43-9-22-25(40)26(41)28(47-29(42)12-4-18(36)24(39)19(37)5-12)30(46-22)45-21-8-14-15(33)6-13(32)7-20(14)44-27(21)11-2-16(34)23(38)17(35)3-11/h2-8,22,25-26,28,30,32,34-41H,9H2,1H3/t22?,25-,26-,28?,30+/m0/s1

InChI Key

RAUICJTZOIGUTL-TWHGIFLJSA-N

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

Species Name	Source	Reference
Nymphaea marliacea	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	0.44	ChemAxon
pKa (Strongest Acidic)	2.54	ChemAxon
pKa (Strongest Basic)	7.32	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	279.43 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	158.25 m³·mol⁻¹	ChemAxon
Polarizability	61.25 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,4s,5r)-6-[(acetyloxy)methyl]-4,5-dihydroxy-2-{[7-hydroxy-5-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}oxan-3-yl 3,4,5-trihydroxybenzoate (NP0234776)

MOL for NP0234776 ((2s,4s,5r)-6-[(acetyloxy)methyl]-4,5-dihydroxy-2-{[7-hydroxy-5-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}oxan-3-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0234776 ((2s,4s,5r)-6-[(acetyloxy)methyl]-4,5-dihydroxy-2-{[7-hydroxy-5-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}oxan-3-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0234776 ((2s,4s,5r)-6-[(acetyloxy)methyl]-4,5-dihydroxy-2-{[7-hydroxy-5-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}oxan-3-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0234776 ((2s,4s,5r)-6-[(acetyloxy)methyl]-4,5-dihydroxy-2-{[7-hydroxy-5-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}oxan-3-yl 3,4,5-trihydroxybenzoate)

PDB for NP0234776 ((2s,4s,5r)-6-[(acetyloxy)methyl]-4,5-dihydroxy-2-{[7-hydroxy-5-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}oxan-3-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0234776 ((2s,4s,5r)-6-[(acetyloxy)methyl]-4,5-dihydroxy-2-{[7-hydroxy-5-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}oxan-3-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0234776 ((2s,4s,5r)-6-[(acetyloxy)methyl]-4,5-dihydroxy-2-{[7-hydroxy-5-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}oxan-3-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0234776 ((2s,4s,5r)-6-[(acetyloxy)methyl]-4,5-dihydroxy-2-{[7-hydroxy-5-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}oxan-3-yl 3,4,5-trihydroxybenzoate)

Structure for NP0234776 ((2s,4s,5r)-6-[(acetyloxy)methyl]-4,5-dihydroxy-2-{[7-hydroxy-5-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}oxan-3-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0234776 ((2s,4s,5r)-6-[(acetyloxy)methyl]-4,5-dihydroxy-2-{[7-hydroxy-5-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}oxan-3-yl 3,4,5-trihydroxybenzoate)