NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1s,4s,5r,8s,9s,10r,13r,14r)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate (NP0319632)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 20:46:02 UTC

Updated at

2022-09-11 20:46:02 UTC

NP-MRD ID

NP0319632

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1s,4s,5r,8s,9s,10r,13r,14r)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate

Description

Tricalysioside Z belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1s,4s,5r,8s,9s,10r,13r,14r)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate is found in Diplospora dubia. Based on a literature review very few articles have been published on Tricalysioside Z.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112222462D          

 47 52  0  0  1  0            999 V2000
    1.8257    0.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -0.0115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6242    0.5960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3771    1.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352    1.9907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6882    2.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463    3.3854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9992    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573    4.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515    3.2058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6096    3.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986    2.4187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1038    2.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405    1.8111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9875    1.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294    0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184   -0.9782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8136   -1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017   -1.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836   -1.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031   -2.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864   -3.1570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4878   -3.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711   -4.5740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6725   -5.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906   -5.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -4.6806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0364   -5.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517   -4.0254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0336   -4.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683   -3.2636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6669   -2.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132   -0.7987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7596   -1.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469   -0.4671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1726    0.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028    0.5335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1586    1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    0.1857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7854   -0.2403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4825    0.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -0.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928   -1.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  1  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  1  0  0  0
 18 34  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  1  0  0  0
 37 42  1  0  0  0  0
  2 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  6  0  0  0
 45 46  1  0  0  0  0
 43 47  1  0  0  0  0
 37 47  1  0  0  0  0
M  END

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
   -0.1659    0.7200   -1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256    0.8320    0.2049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4368   -0.4552    0.5250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2555   -1.4502   -0.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554   -1.9947   -0.8249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5706   -3.3343   -0.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361   -3.6109   -0.3669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2818   -4.8368    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495   -5.9712    0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4865   -3.6919   -1.7752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8410   -3.9805   -1.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743   -2.3021   -2.3888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6919   -2.3334   -3.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568   -2.0715   -2.2853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3559   -1.0086   -3.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963   -1.0745    1.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5963   -1.3093    1.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    0.0719    1.6725 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5786    0.3527    3.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251    0.0137    1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    0.8426    0.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396   -0.9967    1.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6886   -1.0584    0.6647 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8891   -2.2590   -0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9812   -2.0778   -0.8443 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0983   -3.2276   -1.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2595   -4.4238   -1.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2258   -1.9549   -0.0171 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0293   -0.9568   -0.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9680   -1.7226    1.4354 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8634   -2.9212    2.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7674   -0.8757    1.7284 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1412    0.4643    1.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    1.1125    1.2757 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9754    2.4555    1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    3.5078    1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2037    3.3197    0.3859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9463    3.9502   -0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934    4.1630   -1.4172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0268    2.8520   -1.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058    1.8288   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786    1.9396    0.3244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9425    4.9108   -0.2504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4051    6.2078   -0.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4461    4.9780   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7779    5.6873    0.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493    4.2039    0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864    0.9936   -1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867   -0.3583   -1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    1.2886   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221   -0.3609    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887   -1.4772   -0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318   -2.7214    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937   -4.6222    1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3876   -4.9710    0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559   -6.3004    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -4.4111   -2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3853   -3.1640   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7806   -1.5830   -1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4794   -1.7695   -3.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017   -3.0455   -2.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444   -1.3566   -3.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811   -2.0640    1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1238   -0.4863    2.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256   -1.9004    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121   -1.8822    2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100    1.0948    3.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098    0.7474    3.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008   -0.5846    3.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7652   -0.2061   -0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7942   -1.1362   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1606   -3.2985   -2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927   -3.1054   -2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0368   -4.9480   -1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7836   -2.9268   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8711   -0.9463   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8571   -1.1741    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5411   -3.6263    1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013   -1.1510    2.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8039    0.6595    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635    1.3263    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948    2.4905    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602    2.5868    0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    3.3394    2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3166    4.5294    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861    3.3660   -1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755    4.9363   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3834    4.7519   -2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150    3.0511   -1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    2.4799   -2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023    1.7964   -0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604    0.8379   -1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892    1.7584    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029    6.3352    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8658    5.5793   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8852    3.9845   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3620    6.5928    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789    4.9281    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272    3.6092    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3  2  1  0
  2  1  1  6
  2 42  1  0
 42 41  1  0
 41 40  1  0
 40 39  1  0
 39 38  1  0
 38 37  1  0
 37 47  1  1
 47 43  1  0
 43 44  1  6
 43 45  1  0
 45 46  1  0
 37 36  1  0
 36 35  1  0
 35 34  1  0
 18 20  1  6
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 34 18  1  0
 32 23  1  0
 14  5  1  0
 34  2  1  0
 37 42  1  0
 43 39  1  0
 19 67  1  0
 19 68  1  0
 19 69  1  0
 17 65  1  0
 17 66  1  0
 16 63  1  0
 16 64  1  0
  3 51  1  1
  5 52  1  1
  7 53  1  1
  8 54  1  0
  8 55  1  0
  9 56  1  0
 10 57  1  6
 11 58  1  0
 12 59  1  1
 13 60  1  0
 14 61  1  6
 15 62  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 42 93  1  1
 41 91  1  0
 41 92  1  0
 40 89  1  0
 40 90  1  0
 39 88  1  6
 38 86  1  0
 38 87  1  0
 47 98  1  0
 47 99  1  0
 44 94  1  0
 45 95  1  0
 45 96  1  0
 46 97  1  0
 36 84  1  0
 36 85  1  0
 35 82  1  0
 35 83  1  0
 34 81  1  1
 23 70  1  6
 25 71  1  6
 26 72  1  0
 26 73  1  0
 27 74  1  0
 28 75  1  1
 29 76  1  0
 30 77  1  1
 31 78  1  0
 32 79  1  1
 33 80  1  0
M  END


  Mrv1652309112222462D          

 47 52  0  0  1  0            999 V2000
    1.8257    0.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -0.0115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6242    0.5960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3771    1.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352    1.9907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6882    2.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463    3.3854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9992    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573    4.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515    3.2058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6096    3.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986    2.4187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1038    2.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405    1.8111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9875    1.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294    0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184   -0.9782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8136   -1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017   -1.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836   -1.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031   -2.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864   -3.1570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4878   -3.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711   -4.5740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6725   -5.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906   -5.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -4.6806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0364   -5.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517   -4.0254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0336   -4.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683   -3.2636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6669   -2.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132   -0.7987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7596   -1.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469   -0.4671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1726    0.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028    0.5335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1586    1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    0.1857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7854   -0.2403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4825    0.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -0.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928   -1.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  1  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  1  0  0  0
 18 34  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  1  0  0  0
 37 42  1  0  0  0  0
  2 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  6  0  0  0
 45 46  1  0  0  0  0
 43 47  1  0  0  0  0
 37 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0319632

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]1(CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C[C@]4(O)CO)CC[C@H]12)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O15/c1-29(28(42)47-27-25(41)23(39)21(37)16(11-34)45-27)7-6-19(46-26-24(40)22(38)20(36)15(10-33)44-26)30(2)17(29)5-8-31-9-14(3-4-18(30)31)32(43,12-31)13-35/h14-27,33-41,43H,3-13H2,1-2H3/t14-,15-,16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31+,32+/m1/s1

> <INCHI_KEY>
WFMUUUXXUIVMAH-LBAVWMHWSA-N

> <FORMULA>
C32H52O15

> <MOLECULAR_WEIGHT>
676.753

> <EXACT_MASS>
676.330620974

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
69.03660751896598

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4S,5R,8S,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

> <JCHEM_LOGP>
-2.4763554223333317

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.412092580590727

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.896943995149192

> <JCHEM_PKA_STRONGEST_BASIC>
-3.075750754181512

> <JCHEM_POLAR_SURFACE_AREA>
256.28999999999996

> <JCHEM_REFRACTIVITY>
157.1719

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4S,5R,8S,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-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       3.408   1.452   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.857  -0.022   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.899   1.113   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.437   2.582   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.479   3.716   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.018   5.185   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.060   6.319   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.599   7.789   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.640   8.923   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.563   5.984   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.605   7.118   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.024   4.515   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.527   4.180   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.982   3.381   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.443   1.911   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.402   0.777   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.863  -0.692   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.821  -1.826   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.119  -2.655   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.230  -3.248   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.703  -3.447   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.166  -4.471   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.575  -5.893   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.511  -7.116   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.919  -8.538   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.855  -9.761   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.382  -9.562   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.392  -8.737   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.801 -10.159   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.456  -7.514   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.929  -7.713   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.048  -6.092   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.112  -4.869   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.318  -1.491   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.285  -2.656   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.774  -2.341   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.208  -0.872   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.322   0.124   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.752   0.996   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.296   2.224   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.874   1.924   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.328   0.347   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.466  -0.449   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.767   0.375   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.422  -1.656   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.853  -3.088   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.306  -1.583   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   34   42                                             
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    5   15                                                  
CONECT   15   14                                                            
CONECT   16    3   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   34                                             
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   23   33                                                  
CONECT   33   32                                                            
CONECT   34   18    2   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   42   47                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37    2                                                  
CONECT   43   39   44   45   47                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45                                                            
CONECT   47   43   37                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₂O₁₅

Average Mass

676.7530 Da

Monoisotopic Mass

676.33062 Da

IUPAC Name

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4S,5R,8S,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@]1(CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C[C@]4(O)CO)CC[C@H]12)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C32H52O15/c1-29(28(42)47-27-25(41)23(39)21(37)16(11-34)45-27)7-6-19(46-26-24(40)22(38)20(36)15(10-33)44-26)30(2)17(29)5-8-31-9-14(3-4-18(30)31)32(43,12-31)13-35/h14-27,33-41,43H,3-13H2,1-2H3/t14-,15-,16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31+,32+/m1/s1

InChI Key

WFMUUUXXUIVMAH-LBAVWMHWSA-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
Diplospora dubia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Kaurane diterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Monosaccharide
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Acetal
Polyol
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Alcohol
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	-2.5	ChemAxon
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	256.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	157.17 m³·mol⁻¹	ChemAxon
Polarizability	69.04 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

50993567

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1s,4s,5r,8s,9s,10r,13r,14r)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate (NP0319632)

MOL for NP0319632 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1s,4s,5r,8s,9s,10r,13r,14r)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

3D MOL for NP0319632 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1s,4s,5r,8s,9s,10r,13r,14r)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

3D SDF for NP0319632 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1s,4s,5r,8s,9s,10r,13r,14r)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

3D-SDF for NP0319632 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1s,4s,5r,8s,9s,10r,13r,14r)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

PDB for NP0319632 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1s,4s,5r,8s,9s,10r,13r,14r)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

3D PDB for NP0319632 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1s,4s,5r,8s,9s,10r,13r,14r)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

SMILES for NP0319632 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1s,4s,5r,8s,9s,10r,13r,14r)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

INCHI for NP0319632 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1s,4s,5r,8s,9s,10r,13r,14r)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

Structure for NP0319632 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1s,4s,5r,8s,9s,10r,13r,14r)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

3D Structure for NP0319632 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1s,4s,5r,8s,9s,10r,13r,14r)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)