NP-MRD: Showing NP-Card for methyl (4s,5e)-5-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate (NP0313569)

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Record Information

Version

2.0

Created at

2022-09-11 11:13:20 UTC

Updated at

2022-09-11 11:13:20 UTC

NP-MRD ID

NP0313569

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (4s,5e)-5-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

Description

EXCELSIDE B belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. methyl (4s,5e)-5-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate is found in Fraxinus excelsior. methyl (4s,5e)-5-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate was first documented in 2011 (PMID: 21815404). Based on a literature review very few articles have been published on EXCELSIDE B (PMID: 26828611).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112213132D          

 48 51  0  0  1  0            999 V2000
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    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
    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 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
    1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428   -4.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
  8 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  1  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 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  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 42 48  1  0  0  0  0
M  END

     RDKit          3D

 90 93  0  0  0  0  0  0  0  0999 V2000
   -1.5866   -0.3282    3.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684   -0.2460    2.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -0.4423    1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.8177    0.8963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5293   -0.5432    1.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7454   -0.7834    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5716   -1.0256   -0.4851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0043   -0.7326    1.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1934   -0.9316    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3327    0.1062   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6297   -0.1661   -1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7408   -0.9983   -2.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9570   -1.2174   -3.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0591   -0.5807   -2.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3198   -0.7707   -3.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9513    0.2610   -1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7435    0.4697   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376   -2.2440    0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0088   -3.3467    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969   -4.5148    0.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897   -3.3126    1.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0576   -4.4010    1.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9734   -2.4936   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622   -1.5131   -0.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0517   -0.3384    0.2516 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2762    0.0485    0.6646 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896    1.3098    0.0957 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6354    1.2113   -0.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    2.3432   -0.7769 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2820    2.3498   -2.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608    1.2987   -2.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1333    0.9504   -1.5164 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3357    1.0050   -2.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3657    1.1562   -1.3950 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6662    1.1048   -2.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7809   -0.1083   -2.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4496    0.1041   -0.3472 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0892    0.6886    0.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1652   -0.4646    0.1388 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3802   -1.7256    0.6786 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1608   -0.4890   -0.9999 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9008   -0.8664   -0.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1137    2.4068    0.5374 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0019    3.4769    0.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594    2.6097    1.6088 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3165    1.6459    2.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    2.4017    1.1143 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1011    3.5689    0.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618   -1.3818    3.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9406   -0.1668    4.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044    0.0024    2.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922   -0.3050   -0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064    0.5483    1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7608   -1.1215    2.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0868   -1.9186   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0410   -0.9017    1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5457   -0.0478   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2778    1.1219   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8394   -1.4973   -2.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0387   -1.8775   -3.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6206    1.1289    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4851   -4.8340    0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9349   -3.9714    2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684   -5.1118    2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576   -3.5057   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7011    1.6100   -0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7689    3.2708   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9262    3.2874   -2.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6137    2.5131   -2.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3677    1.6568   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2292    2.1867   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6786    1.9363   -2.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5215    1.2341   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6503   -0.5480   -2.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0759   -0.7306   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8276    1.2603    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7338    0.1938    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3217   -1.7814    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6012   -1.1486   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887   -1.4826    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531    1.4575    0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    3.7792    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1977    3.5863    2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899    0.7376    2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962    2.1292    1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    3.4462    0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
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  5 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 12 60  1  0
 13 61  1  0
 15 62  1  0
 16 63  1  0
 17 64  1  0
M  END


  Mrv1652309112213132D          

 48 51  0  0  1  0            999 V2000
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    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
    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 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
    1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428   -4.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
  8 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  1  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 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  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 42 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0313569

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=COC(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)\C(=C\C)[C@@H]1CC(=O)OCCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O17/c1-3-16-17(10-21(34)43-9-8-14-4-6-15(33)7-5-14)18(28(41)42-2)12-44-29(16)48-31-27(40)25(38)23(36)20(47-31)13-45-30-26(39)24(37)22(35)19(11-32)46-30/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3+/t17-,19+,20+,22+,23+,24-,25-,26+,27+,29?,30+,31-/m0/s1

> <INCHI_KEY>
FVQYDVAAZIXQID-AZCYGJOYSA-N

> <FORMULA>
C31H42O17

> <MOLECULAR_WEIGHT>
686.66

> <EXACT_MASS>
686.242199892

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
68.14422937337048

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3E,4S)-3-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

> <JCHEM_LOGP>
-1.3559945683333368

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.909748673402367

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.502034447921432

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
260.59

> <JCHEM_REFRACTIVITY>
158.65059999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (4S,5E)-5-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000 -21.560   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.000 -23.100   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667 -23.100   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.335 -21.560   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.335 -18.480   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.240  -8.946   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5   28                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   22                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11   21                                                  
CONECT   21   20                                                            
CONECT   22    8   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    6   27                                                  
CONECT   27   26                                                            
CONECT   28    4   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   30    3   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   42                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Value	Source
(2S,4S,3E)-Methyl-3-ethylidene-4-(2-(2-(4-hydroxyphenyl)ethyl)oxy-2-oxoethyl)-2-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-3,4-dihydro-2H-pyran-5-carboxylate	MeSH

Chemical Formula

C₃₁H₄₂O₁₇

Average Mass

686.6600 Da

Monoisotopic Mass

686.24220 Da

IUPAC Name

methyl (3E,4S)-3-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

Traditional Name

methyl (4S,5E)-5-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=COC(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)\C(=C\C)[C@@H]1CC(=O)OCCC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C31H42O17/c1-3-16-17(10-21(34)43-9-8-14-4-6-15(33)7-5-14)18(28(41)42-2)12-44-29(16)48-31-27(40)25(38)23(36)20(47-31)13-45-30-26(39)24(37)22(35)19(11-32)46-30/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3+/t17-,19+,20+,22+,23+,24-,25-,26+,27+,29?,30+,31-/m0/s1

InChI Key

FVQYDVAAZIXQID-AZCYGJOYSA-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
Fraxinus excelsior	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Disaccharide
Glycosyl compound
Secoiridoid-skeleton
O-glycosyl compound
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Tyrosol derivative
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Oxane
Methyl ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Vinylogous ester
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-1.4	ChemAxon
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	260.59 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	158.65 m³·mol⁻¹	ChemAxon
Polarizability	68.14 Å³	ChemAxon
Number of Rings	4	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

C00047873

Chemspider ID

24683056

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46881042

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Venditti A, Frezza C, Sciubba F, Foddai S, Serafini M, Nicoletti M, Bianco A: Secoiridoids and other chemotaxonomically relevant compounds in Pedicularis: phytochemical analysis and comparison of Pedicularis rostratocapitata Crantz and Pedicularis verticillata L. from Dolomites. Nat Prod Res. 2016 Aug;30(15):1698-705. doi: 10.1080/14786419.2015.1136307. Epub 2016 Feb 1. [PubMed:26828611 ]
Boyer L, Baghdikian B, Bun SS, Taoubi K, Diaz-Lanza A, Elias R, Ollivier E: Chionanthus virginicus L.: phytochemical analysis and quality control of herbal drug and herbal preparations. Nat Prod Commun. 2011 Jun;6(6):753-8. [PubMed:21815404 ]
LOTUS database [Link]

Showing NP-Card for methyl (4s,5e)-5-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate (NP0313569)

MOL for NP0313569 (methyl (4s,5e)-5-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

3D MOL for NP0313569 (methyl (4s,5e)-5-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

3D SDF for NP0313569 (methyl (4s,5e)-5-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

3D-SDF for NP0313569 (methyl (4s,5e)-5-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

PDB for NP0313569 (methyl (4s,5e)-5-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

3D PDB for NP0313569 (methyl (4s,5e)-5-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

SMILES for NP0313569 (methyl (4s,5e)-5-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

INCHI for NP0313569 (methyl (4s,5e)-5-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

Structure for NP0313569 (methyl (4s,5e)-5-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

3D Structure for NP0313569 (methyl (4s,5e)-5-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)