NP-MRD: Showing NP-Card for euodionoside G (NP0037193)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 20:10:24 UTC

Updated at

2021-06-30 00:09:15 UTC

NP-MRD ID

NP0037193

Secondary Accession Numbers

None

Natural Product Identification

Common Name

euodionoside G

Provided By

JEOL Database JEOL Logo

Description

Euodionoside G belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. euodionoside G is found in Euodia meliaefolia, Glochidion rubrum, Glochidion zeylanicum, Salacia chinensis and Salacia chinensis LINN. . euodionoside G was first documented in 2008 (Yamamoto, M., et al.). Based on a literature review very few articles have been published on Euodionoside G.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122103D          

 59 60  0  0  0  0            999 V2000
    4.7643   -2.2219   -4.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732   -2.4342   -4.0443 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0957   -3.8331   -4.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491   -1.9753   -2.5872 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5731   -0.4968   -2.3565 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0998    0.0611   -0.9812 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7444   -0.6802    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265   -1.8820    0.7554 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7222   -1.4692    1.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -2.5340    1.0791 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5565   -2.8880   -0.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -3.9149   -0.4581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145   -4.1978   -1.9654 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7846   -4.5389   -2.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -3.4741    0.1033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7478   -4.5311    0.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -3.0556    1.5667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8842   -2.5327    2.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325   -2.0086    1.7099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3566   -1.7069    3.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838   -0.2480    0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515    0.9971    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6611    1.2701    0.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    1.8871   -0.6945 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3508    1.6067   -0.8336 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5982    2.1486    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139    2.4004   -2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296   -2.6589   -5.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0164   -1.1602   -4.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238   -2.7230   -4.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   -1.9195   -4.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607   -3.9805   -3.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -2.6048   -1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -2.1685   -2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524   -0.3446   -2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828    0.0661   -3.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119   -0.0856   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -2.2804    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913   -2.6860    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -3.3925    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790   -4.8241    0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -3.3059   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -5.0215   -2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227   -4.1433   -1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891   -2.6285   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168   -4.2293    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   -3.9300    2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -2.1320    2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -1.0737    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -1.0894    3.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.7550    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767    1.7398   -1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225    2.9287   -0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394    3.2308    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212    1.9637    0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9358    1.6924    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689    3.4803   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928    2.2085   -2.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664    2.1503   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 15  1  0  0  0  0
 15 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 24 25  1  0  0  0  0
 22 21  1  0  0  0  0
 21  7  2  0  0  0  0
  6 25  1  0  0  0  0
  7  6  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
  6  5  1  0  0  0  0
  7  8  1  0  0  0  0
 25 26  1  1  0  0  0
 13 14  1  0  0  0  0
 25 27  1  0  0  0  0
 22 23  2  0  0  0  0
 10 19  1  0  0  0  0
  5  4  1  0  0  0  0
 10  9  1  0  0  0  0
  4  2  1  0  0  0  0
 19 17  1  0  0  0  0
  2  1  1  0  0  0  0
  8  9  1  0  0  0  0
 24 22  1  0  0  0  0
  2  3  1  0  0  0  0
 12 13  1  0  0  0  0
 10 40  1  1  0  0  0
 15 45  1  6  0  0  0
 16 46  1  0  0  0  0
 17 47  1  1  0  0  0
 18 48  1  0  0  0  0
 19 49  1  6  0  0  0
 20 50  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 12 41  1  1  0  0  0
 14 44  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 21 51  1  0  0  0  0
  6 37  1  1  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  2 31  1  6  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  3 32  1  0  0  0  0
M  END

     RDKit          3D

 59 60  0  0  0  0  0  0  0  0999 V2000
    4.7643   -2.2219   -4.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732   -2.4342   -4.0443 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0957   -3.8331   -4.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491   -1.9753   -2.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -0.4968   -2.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998    0.0611   -0.9812 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7444   -0.6802    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265   -1.8820    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222   -1.4692    1.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -2.5340    1.0791 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5565   -2.8880   -0.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -3.9149   -0.4581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145   -4.1978   -1.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -4.5389   -2.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -3.4741    0.1033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7478   -4.5311    0.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -3.0556    1.5667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8842   -2.5327    2.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325   -2.0086    1.7099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3566   -1.7069    3.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838   -0.2480    0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515    0.9971    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6611    1.2701    0.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    1.8871   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508    1.6067   -0.8336 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5982    2.1486    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139    2.4004   -2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296   -2.6589   -5.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0164   -1.1602   -4.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238   -2.7230   -4.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   -1.9195   -4.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607   -3.9805   -3.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -2.6048   -1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -2.1685   -2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524   -0.3446   -2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828    0.0661   -3.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119   -0.0856   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -2.2804    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913   -2.6860    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -3.3925    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790   -4.8241    0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -3.3059   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -5.0215   -2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227   -4.1433   -1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891   -2.6285   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168   -4.2293    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   -3.9300    2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -2.1320    2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -1.0737    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -1.0894    3.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.7550    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767    1.7398   -1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225    2.9287   -0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394    3.2308    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212    1.9637    0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9358    1.6924    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689    3.4803   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928    2.2085   -2.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664    2.1503   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 15  1  0
 15 12  1  0
 12 11  1  0
 11 10  1  0
 24 25  1  0
 22 21  1  0
 21  7  2  0
  6 25  1  0
  7  6  1  0
 15 16  1  0
 17 18  1  0
 19 20  1  0
  6  5  1  0
  7  8  1  0
 25 26  1  1
 13 14  1  0
 25 27  1  0
 22 23  2  0
 10 19  1  0
  5  4  1  0
 10  9  1  0
  4  2  1  0
 19 17  1  0
  2  1  1  0
  8  9  1  0
 24 22  1  0
  2  3  1  0
 12 13  1  0
 10 40  1  1
 15 45  1  6
 16 46  1  0
 17 47  1  1
 18 48  1  0
 19 49  1  6
 20 50  1  0
 13 42  1  0
 13 43  1  0
 12 41  1  1
 14 44  1  0
 24 52  1  0
 24 53  1  0
 21 51  1  0
  6 37  1  1
  5 35  1  0
  5 36  1  0
  8 38  1  0
  8 39  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
  4 33  1  0
  4 34  1  0
  2 31  1  6
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 32  1  0
M  END


  Mrv1652306202122103D          

 59 60  0  0  0  0            999 V2000
    4.7643   -2.2219   -4.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732   -2.4342   -4.0443 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0957   -3.8331   -4.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491   -1.9753   -2.5872 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5731   -0.4968   -2.3565 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0998    0.0611   -0.9812 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7444   -0.6802    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265   -1.8820    0.7554 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7222   -1.4692    1.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -2.5340    1.0791 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5565   -2.8880   -0.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -3.9149   -0.4581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145   -4.1978   -1.9654 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7846   -4.5389   -2.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -3.4741    0.1033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7478   -4.5311    0.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -3.0556    1.5667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8842   -2.5327    2.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325   -2.0086    1.7099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3566   -1.7069    3.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838   -0.2480    0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515    0.9971    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6611    1.2701    0.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    1.8871   -0.6945 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3508    1.6067   -0.8336 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5982    2.1486    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139    2.4004   -2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296   -2.6589   -5.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0164   -1.1602   -4.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238   -2.7230   -4.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   -1.9195   -4.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607   -3.9805   -3.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -2.6048   -1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -2.1685   -2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524   -0.3446   -2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828    0.0661   -3.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119   -0.0856   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -2.2804    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913   -2.6860    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -3.3925    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790   -4.8241    0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -3.3059   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -5.0215   -2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227   -4.1433   -1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891   -2.6285   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168   -4.2293    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   -3.9300    2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -2.1320    2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -1.0737    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -1.0894    3.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.7550    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767    1.7398   -1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225    2.9287   -0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394    3.2308    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212    1.9637    0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9358    1.6924    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689    3.4803   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928    2.2085   -2.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664    2.1503   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 15  1  0  0  0  0
 15 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 24 25  1  0  0  0  0
 22 21  1  0  0  0  0
 21  7  2  0  0  0  0
  6 25  1  0  0  0  0
  7  6  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
  6  5  1  0  0  0  0
  7  8  1  0  0  0  0
 25 26  1  1  0  0  0
 13 14  1  0  0  0  0
 25 27  1  0  0  0  0
 22 23  2  0  0  0  0
 10 19  1  0  0  0  0
  5  4  1  0  0  0  0
 10  9  1  0  0  0  0
  4  2  1  0  0  0  0
 19 17  1  0  0  0  0
  2  1  1  0  0  0  0
  8  9  1  0  0  0  0
 24 22  1  0  0  0  0
  2  3  1  0  0  0  0
 12 13  1  0  0  0  0
 10 40  1  1  0  0  0
 15 45  1  6  0  0  0
 16 46  1  0  0  0  0
 17 47  1  1  0  0  0
 18 48  1  0  0  0  0
 19 49  1  6  0  0  0
 20 50  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 12 41  1  1  0  0  0
 14 44  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 21 51  1  0  0  0  0
  6 37  1  1  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  2 31  1  6  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  3 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037193

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C2=C([H])C(=O)C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O8/c1-10(21)4-5-13-11(6-12(22)7-19(13,2)3)9-26-18-17(25)16(24)15(23)14(8-20)27-18/h6,10,13-18,20-21,23-25H,4-5,7-9H2,1-3H3/t10-,13+,14-,15-,16+,17-,18-/m1/s1

> <INCHI_KEY>
UYNYLGFPCBCXQG-IRDDYGQGSA-N

> <FORMULA>
C19H32O8

> <MOLECULAR_WEIGHT>
388.457

> <EXACT_MASS>
388.20971799

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
40.84589621105596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-[(3R)-3-hydroxybutyl]-5,5-dimethyl-3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)cyclohex-2-en-1-one

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-0.5791087256666663

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200069660001663

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210510365171777

> <JCHEM_PKA_STRONGEST_BASIC>
-1.624658443601863

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
96.93249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(3R)-3-hydroxybutyl]-5,5-dimethyl-3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)cyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 60  0  0  0  0  0  0  0  0999 V2000
    4.7643   -2.2219   -4.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732   -2.4342   -4.0443 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0957   -3.8331   -4.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491   -1.9753   -2.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -0.4968   -2.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998    0.0611   -0.9812 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7444   -0.6802    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265   -1.8820    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222   -1.4692    1.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -2.5340    1.0791 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5565   -2.8880   -0.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -3.9149   -0.4581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145   -4.1978   -1.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -4.5389   -2.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -3.4741    0.1033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7478   -4.5311    0.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -3.0556    1.5667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8842   -2.5327    2.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325   -2.0086    1.7099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3566   -1.7069    3.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838   -0.2480    0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515    0.9971    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6611    1.2701    0.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    1.8871   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508    1.6067   -0.8336 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5982    2.1486    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139    2.4004   -2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296   -2.6589   -5.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0164   -1.1602   -4.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238   -2.7230   -4.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   -1.9195   -4.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607   -3.9805   -3.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -2.6048   -1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -2.1685   -2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524   -0.3446   -2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828    0.0661   -3.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119   -0.0856   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -2.2804    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913   -2.6860    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -3.3925    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790   -4.8241    0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -3.3059   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -5.0215   -2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227   -4.1433   -1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891   -2.6285   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168   -4.2293    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   -3.9300    2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -2.1320    2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -1.0737    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -1.0894    3.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.7550    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767    1.7398   -1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225    2.9287   -0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394    3.2308    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212    1.9637    0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9358    1.6924    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689    3.4803   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928    2.2085   -2.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664    2.1503   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 15  1  0
 15 12  1  0
 12 11  1  0
 11 10  1  0
 24 25  1  0
 22 21  1  0
 21  7  2  0
  6 25  1  0
  7  6  1  0
 15 16  1  0
 17 18  1  0
 19 20  1  0
  6  5  1  0
  7  8  1  0
 25 26  1  1
 13 14  1  0
 25 27  1  0
 22 23  2  0
 10 19  1  0
  5  4  1  0
 10  9  1  0
  4  2  1  0
 19 17  1  0
  2  1  1  0
  8  9  1  0
 24 22  1  0
  2  3  1  0
 12 13  1  0
 10 40  1  1
 15 45  1  6
 16 46  1  0
 17 47  1  1
 18 48  1  0
 19 49  1  6
 20 50  1  0
 13 42  1  0
 13 43  1  0
 12 41  1  1
 14 44  1  0
 24 52  1  0
 24 53  1  0
 21 51  1  0
  6 37  1  1
  5 35  1  0
  5 36  1  0
  8 38  1  0
  8 39  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
  4 33  1  0
  4 34  1  0
  2 31  1  6
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 32  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       4.764  -2.222  -4.625  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.373  -2.434  -4.044  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.096  -3.833  -4.103  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.249  -1.975  -2.587  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.573  -0.497  -2.357  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.100   0.061  -0.981  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.744  -0.680   0.192  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.026  -1.882   0.755  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.722  -1.469   1.156  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.769  -2.534   1.079  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.557  -2.888  -0.285  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.437  -3.915  -0.458  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.515  -4.198  -1.965  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.785  -4.539  -2.469  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.793  -3.474   0.103  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.748  -4.531   0.017  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.633  -3.056   1.567  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.884  -2.533   2.040  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.533  -2.009   1.710  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.357  -1.707   3.102  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.884  -0.248   0.762  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.551   0.997   0.317  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.661   1.270   0.771  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.862   1.887  -0.695  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.351   1.607  -0.834  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.598   2.149   0.411  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.814   2.400  -2.044  0.00  0.00           C+0
HETATM   28  H   UNK     0       4.830  -2.659  -5.627  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.016  -1.160  -4.698  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.524  -2.723  -4.014  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.636  -1.920  -4.671  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.161  -3.981  -3.852  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.899  -2.605  -1.968  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.223  -2.168  -2.261  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.652  -0.345  -2.471  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.083   0.066  -3.158  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.012  -0.086  -0.936  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.536  -2.280   1.641  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.991  -2.686   0.017  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.155  -3.393   1.645  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.079  -4.824   0.043  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.839  -3.306  -2.511  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.198  -5.021  -2.191  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.423  -4.143  -1.844  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.189  -2.628  -0.473  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.517  -4.229   0.544  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.421  -3.930   2.195  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.682  -2.132   2.910  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.844  -1.074   1.227  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.402  -1.089   3.141  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.359  -0.755   1.594  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.377   1.740  -1.652  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.022   2.929  -0.390  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.739   3.231   0.515  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.521   1.964   0.324  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.936   1.692   1.346  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.869   3.480  -1.863  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.393   2.208  -2.953  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.766   2.150  -2.246  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    4    1    3   31                                             
CONECT    3    2   32                                                       
CONECT    4    5    2   33   34                                             
CONECT    5    6    4   35   36                                             
CONECT    6   25    7    5   37                                             
CONECT    7   21    6    8                                                  
CONECT    8    7    9   38   39                                             
CONECT    9   10    8                                                       
CONECT   10   11   19    9   40                                             
CONECT   11   12   10                                                       
CONECT   12   15   11   13   41                                             
CONECT   13   14   12   42   43                                             
CONECT   14   13   44                                                       
CONECT   15   17   12   16   45                                             
CONECT   16   15   46                                                       
CONECT   17   15   18   19   47                                             
CONECT   18   17   48                                                       
CONECT   19   20   10   17   49                                             
CONECT   20   19   50                                                       
CONECT   21   22    7   51                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   25   22   52   53                                             
CONECT   25   24    6   26   27                                             
CONECT   26   25   54   55   56                                             
CONECT   27   25   57   58   59                                             
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    2                                                            
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40   10                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
CONECT   54   26                                                            
CONECT   55   26                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
CONECT   58   27                                                            
CONECT   59   27                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  120    0
END

RDKit          3D

59 60  0  0  0  0  0  0  0  0999 V2000
    4.7643   -2.2219   -4.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732   -2.4342   -4.0443 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0957   -3.8331   -4.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491   -1.9753   -2.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -0.4968   -2.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998    0.0611   -0.9812 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7444   -0.6802    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265   -1.8820    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222   -1.4692    1.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -2.5340    1.0791 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5565   -2.8880   -0.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -3.9149   -0.4581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145   -4.1978   -1.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -4.5389   -2.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -3.4741    0.1033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7478   -4.5311    0.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -3.0556    1.5667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8842   -2.5327    2.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325   -2.0086    1.7099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3566   -1.7069    3.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838   -0.2480    0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515    0.9971    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6611    1.2701    0.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    1.8871   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508    1.6067   -0.8336 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5982    2.1486    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139    2.4004   -2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296   -2.6589   -5.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0164   -1.1602   -4.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238   -2.7230   -4.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   -1.9195   -4.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607   -3.9805   -3.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -2.6048   -1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -2.1685   -2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524   -0.3446   -2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828    0.0661   -3.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119   -0.0856   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -2.2804    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913   -2.6860    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -3.3925    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790   -4.8241    0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -3.3059   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -5.0215   -2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227   -4.1433   -1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891   -2.6285   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168   -4.2293    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   -3.9300    2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -2.1320    2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -1.0737    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -1.0894    3.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.7550    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767    1.7398   -1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225    2.9287   -0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394    3.2308    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212    1.9637    0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9358    1.6924    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689    3.4803   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928    2.2085   -2.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664    2.1503   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 15  1  0
 15 12  1  0
 12 11  1  0
 11 10  1  0
 24 25  1  0
 22 21  1  0
 21  7  2  0
  6 25  1  0
  7  6  1  0
 15 16  1  0
 17 18  1  0
 19 20  1  0
  6  5  1  0
  7  8  1  0
 25 26  1  1
 13 14  1  0
 25 27  1  0
 22 23  2  0
 10 19  1  0
  5  4  1  0
 10  9  1  0
  4  2  1  0
 19 17  1  0
  2  1  1  0
  8  9  1  0
 24 22  1  0
  2  3  1  0
 12 13  1  0
 10 40  1  1
 15 45  1  6
 16 46  1  0
 17 47  1  1
 18 48  1  0
 19 49  1  6
 20 50  1  0
 13 42  1  0
 13 43  1  0
 12 41  1  1
 14 44  1  0
 24 52  1  0
 24 53  1  0
 21 51  1  0
  6 37  1  1
  5 35  1  0
  5 36  1  0
  8 38  1  0
  8 39  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
  4 33  1  0
  4 34  1  0
  2 31  1  6
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 32  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₃₂O₈

Average Mass

388.4570 Da

Monoisotopic Mass

388.20972 Da

IUPAC Name

(4R)-4-[(3R)-3-hydroxybutyl]-5,5-dimethyl-3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)cyclohex-2-en-1-one

Traditional Name

(4R)-4-[(3R)-3-hydroxybutyl]-5,5-dimethyl-3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)cyclohex-2-en-1-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C2=C([H])C(=O)C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C19H32O8/c1-10(21)4-5-13-11(6-12(22)7-19(13,2)3)9-26-18-17(25)16(24)15(23)14(8-20)27-18/h6,10,13-18,20-21,23-25H,4-5,7-9H2,1-3H3/t10-,13+,14-,15-,16+,17-,18-/m1/s1

InChI Key

UYNYLGFPCBCXQG-IRDDYGQGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Euodia meliaefolia	JEOL database	Yamamoto, M., et al, Phytochem. 69, 1586 (2008)
Glochidion rubrum	Plant	KNApSAcK
Glochidion zeylanicum	Plant	KNApSAcK
Salacia chinensis	LOTUS Database	35616633
Salacia chinensis LINN.	Plant	KNApSAcK

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Sesquiterpenoid
Megastigmane sesquiterpenoid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Monosaccharide
Oxane
Ketone
Secondary alcohol
Cyclic ketone
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Primary alcohol
Alcohol
Aldehyde
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	-0.33	ALOGPS
logP	-0.58	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	96.93 m³·mol⁻¹	ChemAxon
Polarizability	40.85 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

101450242

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yamamoto, M., et al. (2008). Yamamoto, M., et al, Phytochem. 69, 1586 (2008). Phytochem..

Showing NP-Card for euodionoside G (NP0037193)

MOL for NP0037193 (euodionoside G)

3D MOL for NP0037193 (euodionoside G)

3D SDF for NP0037193 (euodionoside G)

3D-SDF for NP0037193 (euodionoside G)

PDB for NP0037193 (euodionoside G)

3D PDB for NP0037193 (euodionoside G)

SMILES for NP0037193 (euodionoside G)

INCHI for NP0037193 (euodionoside G)

Structure for NP0037193 (euodionoside G)

3D Structure for NP0037193 (euodionoside G)