NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6s)-6-{[(1s,3s,3as,4r,6s,6as)-4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate (NP0259780)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 01:45:43 UTC

Updated at

2022-09-08 01:45:43 UTC

NP-MRD ID

NP0259780

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6s)-6-{[(1s,3s,3as,4r,6s,6as)-4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

Description

[(2R,3S,4S,5R,6S)-6-{[(1S,3S,3aS,4R,6S,6aS)-4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. [(2r,3s,4s,5r,6s)-6-{[(1s,3s,3as,4r,6s,6as)-4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate is found in Lactuca sibirica. Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6S)-6-{[(1S,3S,3aS,4R,6S,6aS)-4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082203452D          

 49 54  0  0  1  0            999 V2000
   -1.1092   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -2.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0146    1.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0937    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036    2.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585    3.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446    3.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376    3.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -1.8785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4527   -1.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597   -1.4370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8117   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -0.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1088    0.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9158    0.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8539    1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4059    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1510    2.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7030    3.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5100    3.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0620    3.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7649    2.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2129    1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5146   -2.2216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3216   -2.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -2.8347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2175   -3.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556   -2.6631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6036   -3.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5666   -2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -4.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 12 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 32 38  1  0  0  0  0
 26 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 24 43  1  0  0  0  0
 43 44  1  1  0  0  0
 45 22  1  6  0  0  0
  6 45  1  0  0  0  0
 10 45  1  0  0  0  0
  5 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
  3 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

 87 92  0  0  0  0  0  0  0  0999 V2000
   -2.2812   -4.8084   -3.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109   -5.0359   -1.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -4.0309   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -2.7246   -1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773   -1.7110   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650   -0.3088   -0.8104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8892   -0.1419   -1.9366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1980    1.2355   -1.9372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1584    1.4831   -2.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    1.4074   -0.5177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4659    2.7727    0.0508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7999    3.2803    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4502    2.7497    1.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6879    3.2402    1.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3306    4.2423    1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5919    4.7085    1.6670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6894    4.7642    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2541    5.7616   -0.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6796    6.3568   -1.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4512    4.2886   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850    2.6265    1.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859    1.6510    0.6857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8621    1.1457    1.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836    1.1633    1.2929 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0373   -0.1152    1.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.0735    1.0737 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1127   -1.0684    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4902   -0.7159    0.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4381   -1.5352   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0550   -2.6310   -0.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8780   -1.1221   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6950   -2.1413   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9237   -2.0994   -2.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6808   -3.0472   -3.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2521   -4.1014   -2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0223   -5.0678   -2.9904 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0327   -4.1558   -0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2609   -3.1849   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631    0.3071    2.4272 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3096    0.8935    2.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098    1.1801    3.2328 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3647    0.4033    4.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    1.9671    2.3217 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9304    2.9554    1.6241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536    0.5692    0.2539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0146   -2.0593    0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171   -3.3981    1.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821   -4.4076    0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872   -5.7588    0.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501   -5.7198   -3.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -4.7280   -3.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245   -3.9454   -3.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896   -2.4406   -2.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398    0.0350   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    1.8062   -2.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0249    0.9007   -3.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6951    1.0205   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387    3.5123   -0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9746    1.9478    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2093    2.8331    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0533    4.3150    2.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7932    6.9473   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3346    7.0480   -2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2797    5.6288   -2.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9282    4.6987   -1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500    1.9892   -0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221    1.6281    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    0.9820    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   -2.0302    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826   -1.2558   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948   -1.0037    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9326   -0.1454   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4845   -1.2784   -2.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8707   -3.0304   -4.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0263   -4.9454   -3.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4768   -4.9744   -0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492   -3.3181    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881   -0.6362    2.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1806    1.8693    2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288    1.8940    3.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357   -0.5550    3.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    2.5235    2.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212    3.6030    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316    0.0451    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537   -1.3546    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682   -3.6936    2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433   -6.0287    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 21  1  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
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 26 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 22 45  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 48  3  1  0
 45  6  1  0
 20 12  1  0
 45 10  1  0
 43 24  1  0
 38 32  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  4 53  1  0
 46 85  1  0
 47 86  1  0
 49 87  1  0
  6 54  1  6
  8 55  1  6
  9 56  1  0
 10 57  1  6
 11 58  1  6
 22 66  1  6
 24 67  1  6
 26 68  1  6
 27 69  1  0
 27 70  1  0
 31 71  1  0
 31 72  1  0
 33 73  1  0
 34 74  1  0
 36 75  1  0
 37 76  1  0
 38 77  1  0
 39 78  1  1
 40 79  1  0
 41 80  1  1
 42 81  1  0
 43 82  1  1
 44 83  1  0
 45 84  1  1
 13 59  1  0
 14 60  1  0
 16 61  1  0
 19 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
M  END


  Mrv1652309082203452D          

 49 54  0  0  1  0            999 V2000
   -1.1092   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -2.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0146    1.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0937    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036    2.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585    3.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446    3.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376    3.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -1.8785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4527   -1.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597   -1.4370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8117   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -0.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1088    0.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9158    0.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8539    1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4059    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1510    2.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7030    3.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5100    3.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0620    3.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7649    2.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2129    1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5146   -2.2216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3216   -2.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -2.8347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2175   -3.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556   -2.6631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6036   -3.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5666   -2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -4.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 12 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 32 38  1  0  0  0  0
 26 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 24 43  1  0  0  0  0
 43 44  1  1  0  0  0
 45 22  1  6  0  0  0
  6 45  1  0  0  0  0
 10 45  1  0  0  0  0
  5 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
  3 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0259780

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)[C@H]1O[C@@H](O)[C@@H]2[C@H](O[C@@H](O[C@@H]3O[C@H](COC(=O)CC4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)C1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H38O15/c1-43-21-12-16(5-9-19(21)36)30-25-26(31(47-32(25)42)17-6-10-20(37)22(13-17)44-2)33(48-30)49-34-29(41)28(40)27(39)23(46-34)14-45-24(38)11-15-3-7-18(35)8-4-15/h3-10,12-13,23,25-37,39-42H,11,14H2,1-2H3/t23-,25+,26+,27-,28+,29-,30-,31-,32-,33+,34+/m1/s1

> <INCHI_KEY>
CYPVRBWGMJPESR-WEOJPMRFSA-N

> <FORMULA>
C34H38O15

> <MOLECULAR_WEIGHT>
686.663

> <EXACT_MASS>
686.221070524

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
68.58691427480244

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(1S,3S,3aS,4R,6S,6aS)-4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

> <JCHEM_LOGP>
1.960719308666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.778394355262177

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.24712693664116

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649087389731725

> <JCHEM_POLAR_SURFACE_AREA>
223.28999999999996

> <JCHEM_REFRACTIVITY>
165.014

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(1S,3S,3aS,4R,6S,6aS)-4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (4-hydroxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.071  -6.756   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.595  -5.291   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.088  -4.971   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.388  -3.507   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.894  -3.186   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.370  -1.722   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.465  -0.476   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.894   2.235   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.834   0.294   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.299   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.775   2.235   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.281   2.555   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.757   4.019   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.727   5.164   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.203   6.629   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.220   4.844   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.190   5.988   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.684   5.668   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.744   3.379   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.204  -0.476   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.299  -1.722   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.775  -3.186   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.281  -3.507   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.312  -2.362   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.818  -2.682   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.849  -1.538   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.373  -0.073   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.403   1.071   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.909   0.751   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.927   2.536   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.958   3.680   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.482   5.145   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.512   6.289   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.019   5.969   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.049   7.114   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      14.495   4.505   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.464   3.360   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.294  -4.147   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.800  -4.467   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.264  -5.291   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.739  -6.756   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.757  -4.971   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.727  -6.116   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.834  -1.246   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.924  -4.331   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.449  -5.795   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.942  -6.116   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.466  -7.580   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   46                                                  
CONECT    6    5    7   45                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   45                                                  
CONECT   11   10   12   21                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   12                                                       
CONECT   21   11   22                                                       
CONECT   22   21   23   45                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   43                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   32                                                       
CONECT   39   26   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   24   44                                                  
CONECT   44   43                                                            
CONECT   45   22    6   10                                                  
CONECT   46    5   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47    3   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3S,4S,5R,6S)-6-{[(1S,3S,3as,4R,6S,6as)-4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetic acid	Generator

Chemical Formula

C₃₄H₃₈O₁₅

Average Mass

686.6630 Da

Monoisotopic Mass

686.22107 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-6-{[(1S,3S,3aS,4R,6S,6aS)-4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

Traditional Name

[(2R,3S,4S,5R,6S)-6-{[(1S,3S,3aS,4R,6S,6aS)-4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (4-hydroxyphenyl)acetate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)[C@H]1O[C@@H](O)[C@@H]2[C@H](O[C@@H](O[C@@H]3O[C@H](COC(=O)CC4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)C1=CC=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C34H38O15/c1-43-21-12-16(5-9-19(21)36)30-25-26(31(47-32(25)42)17-6-10-20(37)22(13-17)44-2)33(48-30)49-34-29(41)28(40)27(39)23(46-34)14-45-24(38)11-15-3-7-18(35)8-4-15/h3-10,12-13,23,25-37,39-42H,11,14H2,1-2H3/t23-,25+,26+,27-,28+,29-,30-,31-,32-,33+,34+/m1/s1

InChI Key

CYPVRBWGMJPESR-WEOJPMRFSA-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
Lactuca sibirica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Furanoid lignan
Furofuran lignan skeleton
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Anisole
Methoxybenzene
Phenoxy compound
Furofuran
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxane
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Hemiacetal
Polyol
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organoheterocyclic compound
Acetal
Organic oxide
Organooxygen compound
Alcohol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
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	1.96	ChemAxon
pKa (Strongest Acidic)	9.25	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	223.29 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	165.01 m³·mol⁻¹	ChemAxon
Polarizability	68.59 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162930872

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6s)-6-{[(1s,3s,3as,4r,6s,6as)-4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate (NP0259780)

MOL for NP0259780 ([(2r,3s,4s,5r,6s)-6-{[(1s,3s,3as,4r,6s,6as)-4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

3D MOL for NP0259780 ([(2r,3s,4s,5r,6s)-6-{[(1s,3s,3as,4r,6s,6as)-4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

3D SDF for NP0259780 ([(2r,3s,4s,5r,6s)-6-{[(1s,3s,3as,4r,6s,6as)-4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

3D-SDF for NP0259780 ([(2r,3s,4s,5r,6s)-6-{[(1s,3s,3as,4r,6s,6as)-4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

PDB for NP0259780 ([(2r,3s,4s,5r,6s)-6-{[(1s,3s,3as,4r,6s,6as)-4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

3D PDB for NP0259780 ([(2r,3s,4s,5r,6s)-6-{[(1s,3s,3as,4r,6s,6as)-4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

SMILES for NP0259780 ([(2r,3s,4s,5r,6s)-6-{[(1s,3s,3as,4r,6s,6as)-4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

INCHI for NP0259780 ([(2r,3s,4s,5r,6s)-6-{[(1s,3s,3as,4r,6s,6as)-4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

Structure for NP0259780 ([(2r,3s,4s,5r,6s)-6-{[(1s,3s,3as,4r,6s,6as)-4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

3D Structure for NP0259780 ([(2r,3s,4s,5r,6s)-6-{[(1s,3s,3as,4r,6s,6as)-4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)