NP-MRD: Showing NP-Card for methyl (4s,5z,6r)-5-ethylidene-4-(2-oxo-2-{[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}ethyl)-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate (NP0254857)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-07 19:08:43 UTC

Updated at

2022-09-07 19:08:44 UTC

NP-MRD ID

NP0254857

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Methyl (2R,4S)-3-ethylidene-4-(2-oxo-2-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}ethyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. methyl (4s,5z,6r)-5-ethylidene-4-(2-oxo-2-{[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}ethyl)-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate is found in Ligustrum japonicum. Based on a literature review very few articles have been published on methyl (2R,4S)-3-ethylidene-4-(2-oxo-2-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}ethyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072221082D          

 48 51  0  0  1  0            999 V2000
    2.8579    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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  1  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.1434   -2.8875    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
    2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  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
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  2  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   -2.4750    0.0000 C   0  0  1  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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  6  0  0  0
  4 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  1  0  0  0
 38 37  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 38 47  1  0  0  0  0
 47 48  1  1  0  0  0
M  END

     RDKit          3D

 90 93  0  0  0  0  0  0  0  0999 V2000
   -2.8726    0.9888    2.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180    1.1211    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2732    0.5405   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181    0.7327   -1.4568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0457    1.3638   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529    0.4851   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412    0.8597    0.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -0.7174    0.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6384   -1.6513    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -2.2420    0.7822 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9881   -1.3676    0.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559   -1.8048    0.4881 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0725   -1.3054    1.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258   -0.4203    1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5176    0.8203    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064    1.6587    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2160    2.6006    0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    3.3744    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9306    3.2394   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0385    4.0116   -0.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4377    2.3138   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3449    1.5431   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851   -3.2692    0.2720 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9155   -3.5752   -1.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922   -4.0963    1.2527 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3334   -4.4084    2.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847   -3.4674    1.6144 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2495   -4.3970    1.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422    1.4670   -2.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648    2.6659   -3.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004    3.2962   -3.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285    3.2520   -2.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135    4.4351   -3.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489    0.9260   -2.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237   -0.2478   -1.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4124   -0.3085   -0.5261 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5818   -0.1500    0.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1535   -1.3003    0.6165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2307   -1.5832   -0.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3083   -0.7712   -0.1790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1374    0.3924   -1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2668    1.2310   -1.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4673   -0.1436    1.1803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7288    0.3434    1.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9757   -1.0565    2.2861 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1296   -0.5353    3.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5111   -1.4087    2.0442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3459   -2.7377    2.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482    0.0069    2.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021    1.2565    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229    1.7631    2.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150    1.7566    0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258   -0.2715   -1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255    2.3919   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980    1.4068   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6190   -1.3232    2.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0788   -2.5265    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843   -2.6631   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299   -1.3161   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8294   -0.8979    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5740   -0.0917    2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567    1.4270    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9365    0.6906   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7730    2.7519    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7117    4.1167    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8028    4.8951   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9413    2.2204   -2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9978    0.8376   -1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293   -3.6187    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891   -3.2092   -1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796   -5.0668    0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8065   -3.6388    2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377   -3.1373    2.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5747   -5.3026    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8800    5.0862   -3.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972    4.2212   -4.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215    5.0134   -2.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9862    1.4352   -3.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094   -1.3948   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4161   -2.1315    0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2601   -1.2889   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9259    0.0606   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2979    1.0357   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6195    1.4118   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7750    0.7476    1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3557    0.1402    0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5496   -1.9975    2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2473   -1.3144    4.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9404   -0.7949    2.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5379   -3.3855    1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 32  1  0
 32 30  1  0
 30 31  2  0
 30 29  1  0
 29 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 36  3  1  0
  3  2  2  0
  2  1  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 12 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  4 29  1  0
 27 10  1  0
 47 38  1  0
 22 16  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  0
 36 79  1  6
 38 80  1  6
 40 81  1  6
 41 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  6
 44 86  1  0
 45 87  1  1
 46 88  1  0
 47 89  1  1
 48 90  1  0
  2 52  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 53  1  6
  5 54  1  0
  5 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  6
 12 59  1  6
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 17 64  1  0
 18 65  1  0
 20 66  1  0
 21 67  1  0
 22 68  1  0
 23 69  1  6
 24 70  1  0
 25 71  1  6
 26 72  1  0
 27 73  1  1
 28 74  1  0
M  END


  Mrv1652309072221082D          

 48 51  0  0  1  0            999 V2000
    2.8579    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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  1  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.1434   -2.8875    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
    2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  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
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  2  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   -2.4750    0.0000 C   0  0  1  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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  6  0  0  0
  4 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  1  0  0  0
 38 37  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 38 47  1  0  0  0  0
 47 48  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0254857

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C(=C/C)[C@@H]1CC(=O)OC[C@H]1O[C@@H](OCCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

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

> <FORMULA>
C31H42O17

> <MOLECULAR_WEIGHT>
686.66

> <EXACT_MASS>
686.242199892

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
67.55888933473425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R,3Z,4S)-3-ethylidene-4-(2-oxo-2-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}ethyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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>
11.914442704751

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.193796877130323

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849052288235

> <JCHEM_POLAR_SURFACE_AREA>
260.59

> <JCHEM_REFRACTIVITY>
158.65060000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.000  -0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -10.669   4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.000   6.160   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334   3.850   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       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   36                                                  
CONECT    4    3    5   29                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   27                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   16                                                       
CONECT   23   12   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   10   28                                                  
CONECT   28   27                                                            
CONECT   29    4   30   34                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34   29   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35    3   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   47                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   38   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Value	Source
Methyl (2R,4S)-3-ethylidene-4-(2-oxo-2-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}ethyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid	Generator

Chemical Formula

C₃₁H₄₂O₁₇

Average Mass

686.6600 Da

Monoisotopic Mass

686.24220 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C(=C/C)[C@@H]1CC(=O)OC[C@H]1O[C@@H](OCCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

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

STKUCSFEBXPTAY-XWXCEKJTSA-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
Ligustrum japonicum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
Terpene glycoside
Glycosyl compound
Secoiridoid-skeleton
O-glycosyl compound
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Tyrosol derivative
1-hydroxy-2-unsubstituted benzenoid
Phenol
Sugar acid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Benzenoid
Methyl ester
Enoate ester
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Alcohol
Organic oxide
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Organooxygen 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)	10.19	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	67.56 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

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

163194426

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (4s,5z,6r)-5-ethylidene-4-(2-oxo-2-{[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}ethyl)-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate (NP0254857)

MOL for NP0254857 (methyl (4s,5z,6r)-5-ethylidene-4-(2-oxo-2-{[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}ethyl)-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

3D MOL for NP0254857 (methyl (4s,5z,6r)-5-ethylidene-4-(2-oxo-2-{[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}ethyl)-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

3D SDF for NP0254857 (methyl (4s,5z,6r)-5-ethylidene-4-(2-oxo-2-{[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}ethyl)-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

3D-SDF for NP0254857 (methyl (4s,5z,6r)-5-ethylidene-4-(2-oxo-2-{[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}ethyl)-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

PDB for NP0254857 (methyl (4s,5z,6r)-5-ethylidene-4-(2-oxo-2-{[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}ethyl)-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

3D PDB for NP0254857 (methyl (4s,5z,6r)-5-ethylidene-4-(2-oxo-2-{[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}ethyl)-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

SMILES for NP0254857 (methyl (4s,5z,6r)-5-ethylidene-4-(2-oxo-2-{[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}ethyl)-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

INCHI for NP0254857 (methyl (4s,5z,6r)-5-ethylidene-4-(2-oxo-2-{[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}ethyl)-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

Structure for NP0254857 (methyl (4s,5z,6r)-5-ethylidene-4-(2-oxo-2-{[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}ethyl)-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

3D Structure for NP0254857 (methyl (4s,5z,6r)-5-ethylidene-4-(2-oxo-2-{[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}ethyl)-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)