NP-MRD: Showing NP-Card for 4-(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-3-yl 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate (NP0318304)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-11 18:43:08 UTC

Updated at

2022-09-11 18:43:08 UTC

NP-MRD ID

NP0318304

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-3-yl 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

Description

4-(Acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-3-yl 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 4-(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-3-yl 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate is found in Verbena officinalis. 4-(Acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-3-yl 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161522512D          

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

     RDKit          3D

 91 95  0  0  0  0  0  0  0  0999 V2000
   -5.5219   -2.2783    2.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4688   -1.4588    2.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7935   -0.2023    2.1186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0386    0.2668    0.9589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6675    0.2801    0.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1651   -0.0206   -0.2738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3319   -1.0793   -0.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809   -0.9693   -0.9965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4820   -2.3093   -0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3043   -2.2810   -1.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -2.0357   -3.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725   -2.0064   -3.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845   -1.8293   -3.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506    0.1243   -0.4135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0626    0.2438   -1.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071    0.0597   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931   -0.2188    0.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    0.1740   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873    0.4879   -2.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    0.5917   -2.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9812    0.3783   -1.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8283    0.0638   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806   -0.1595    0.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2487   -0.1188   -0.1106 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7807   -1.3525    0.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1283   -1.4676    0.0272 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5581   -2.8304    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2583   -2.8207    1.9263 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8892   -0.4345    0.8288 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8797   -1.0109    1.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9112    0.3305    1.7013 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6464    1.3915    2.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8679    0.9402    0.8049 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9130    1.5840    1.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353   -0.0348   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058    1.4187   -0.5860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5235    2.0785   -1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025    3.2993   -1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332    3.8938   -2.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332    3.8736   -0.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5402    1.2221   -0.8953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8048    1.2303   -2.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4568    1.6915    0.8180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7677    1.9922    1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6913    1.1463    1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0799    1.5732    1.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5326    2.6074    1.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8438    0.7711    2.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5626   -0.5957    2.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0806   -0.8866    2.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2817   -0.2587    1.6659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8858   -2.0945    1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3560   -3.2067    2.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0828   -1.7472    3.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8236    0.6108    2.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3837   -0.1197   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0272   -0.2457   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989   -0.6841   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -2.6206    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628   -3.0764   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7960   -2.1275   -3.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665   -2.8575   -4.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0062   -1.0290   -4.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770   -0.1181    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538    0.6604   -2.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847    0.8408   -3.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9498    0.4702   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4614    0.1261   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4071   -1.4518   -1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8693   -3.5698    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6171   -3.0411    0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0187   -3.0346    2.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3466    0.2780    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5036   -0.2963    1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4981   -0.2742    2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.9169    2.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3945    1.7167    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2211    2.5072    1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211   -0.2849    0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302    2.1032    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161    4.4521   -3.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909    4.6029   -2.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805    3.0810   -3.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089    2.0851   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309    2.1406   -2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0898    3.0319    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0393   -0.9498    3.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9357   -1.2171    1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7104   -0.5230    3.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9538   -1.9834    2.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3537   -0.8355    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 13  2  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4 43  1  0
 43 44  1  0
 44 45  2  0
 45 51  1  0
 51 50  1  0
 50 49  1  0
 49 48  1  0
 48 46  1  0
 46 47  2  0
 51  3  1  0
  3  2  1  0
  2  1  2  3
  6 41  1  0
 41 42  1  0
 41 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22 35  2  0
 14  8  1  0
 35 18  1  0
  3  4  1  0
 33 24  1  0
 46 45  1  0
 12 61  1  0
 12 62  1  0
 12 63  1  0
  9 59  1  0
  9 60  1  0
  8 58  1  6
  6 57  1  6
  4 56  1  6
 44 86  1  0
 51 91  1  6
 50 89  1  0
 50 90  1  0
 49 87  1  0
 49 88  1  0
  3 55  1  1
  2 54  1  0
  1 52  1  0
  1 53  1  0
 41 84  1  1
 42 85  1  0
 36 80  1  1
 39 81  1  0
 39 82  1  0
 39 83  1  0
 14 64  1  1
 19 65  1  0
 20 66  1  0
 21 67  1  0
 24 68  1  6
 26 69  1  6
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  6
 30 74  1  0
 31 75  1  1
 32 76  1  0
 33 77  1  6
 34 78  1  0
 35 79  1  0
M  END


  Mrv1533004161522512D          

 51 55  0  0  0  0            999 V2000
   -3.5724    2.0625    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    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
   -3.5724   -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  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
   -1.4289    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
   -0.7145   -1.2375    0.0000 O   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
    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
    2.1434   -1.2375    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
    1.4289   -2.4750    0.0000 O   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
    0.0000    0.8250    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
   -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
   -2.8579   -1.6500    0.0000 C   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
   -2.1434   -2.8875    0.0000 C   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
   -2.1434   -3.7125    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
   -5.0013   -1.2375    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
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    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
   -3.5724   -3.7125    0.0000 C   0  0  0  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   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   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
   -5.0013   -6.1875    0.0000 O   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   -2.4750    0.0000 C   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  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 20  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 40 49  1  0  0  0  0
 49 50  1  0  0  0  0
 38 51  2  0  0  0  0
 34 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0318304

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC1OC(OC2OC=C3C(CCOC3=O)C2C=C)C(O)C(OC(C)=O)C1OC(=O)C1=CC=CC(OC2OC(CO)C(O)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O18/c1-4-18-19-8-9-43-30(42)20(19)12-45-31(18)51-33-26(40)28(46-15(3)36)27(22(49-33)13-44-14(2)35)50-29(41)16-6-5-7-17(10-16)47-32-25(39)24(38)23(37)21(11-34)48-32/h4-7,10,12,18-19,21-28,31-34,37-40H,1,8-9,11,13H2,2-3H3

> <INCHI_KEY>
VXFRVDMRRFAMKD-UHFFFAOYSA-N

> <FORMULA>
C33H40O18

> <MOLECULAR_WEIGHT>
724.665

> <EXACT_MASS>
724.221464448

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
68.82516281208159

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-3-yl 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
-0.323277476

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.516949366632982

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.960546032760181

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923436946117

> <JCHEM_POLAR_SURFACE_AREA>
252.49999999999994

> <JCHEM_REFRACTIVITY>
163.69830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-3-yl 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667   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  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001  -2.310   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  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.336  -6.930   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  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   30                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20   14   10   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23    8   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25    6   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   51                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   51                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   49                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   40   50                                                  
CONECT   50   49                                                            
CONECT   51   38   34                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Value	Source
4-(Acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3H,4H,4ah,5H,6H,8H-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-3-yl 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid	Generator

Chemical Formula

C₃₃H₄₀O₁₈

Average Mass

724.6650 Da

Monoisotopic Mass

724.22146 Da

IUPAC Name

4-(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-3-yl 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

Traditional Name

4-(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-3-yl 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1OC(OC2OC=C3C(CCOC3=O)C2C=C)C(O)C(OC(C)=O)C1OC(=O)C1=CC=CC(OC2OC(CO)C(O)C(O)C2O)=C1

InChI Identifier

InChI=1S/C33H40O18/c1-4-18-19-8-9-43-30(42)20(19)12-45-31(18)51-33-26(40)28(46-15(3)36)27(22(49-33)13-44-14(2)35)50-29(41)16-6-5-7-17(10-16)47-32-25(39)24(38)23(37)21(11-34)48-32/h4-7,10,12,18-19,21-28,31-34,37-40H,1,8-9,11,13H2,2-3H3

InChI Key

VXFRVDMRRFAMKD-UHFFFAOYSA-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
Verbena officinalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Tetracarboxylic acid or derivatives
O-glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Phenol ether
Delta valerolactone
Delta_valerolactone
Sugar acid
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Vinylogous ester
Secondary alcohol
Carboxylic acid ester
Lactone
Acetal
Polyol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Alcohol
Organic oxide
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	0.44	ALOGPS
logP	-0.32	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.96	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	252.5 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	163.7 m³·mol⁻¹	ChemAxon
Polarizability	68.83 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-3-yl 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate (NP0318304)

MOL for NP0318304 (4-(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-3-yl 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

3D MOL for NP0318304 (4-(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-3-yl 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

3D SDF for NP0318304 (4-(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-3-yl 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

3D-SDF for NP0318304 (4-(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-3-yl 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

PDB for NP0318304 (4-(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-3-yl 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

3D PDB for NP0318304 (4-(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-3-yl 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

SMILES for NP0318304 (4-(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-3-yl 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

INCHI for NP0318304 (4-(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-3-yl 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

Structure for NP0318304 (4-(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-3-yl 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

3D Structure for NP0318304 (4-(acetyloxy)-2-[(acetyloxy)methyl]-6-({4-ethenyl-8-oxo-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-3-yl 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)