NP-MRD: Showing NP-Card for Dysoxylumic acid A (NP0024435)

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Record Information

Version

1.0

Created at

2021-06-19 16:48:57 UTC

Updated at

2021-06-29 23:48:46 UTC

NP-MRD ID

NP0024435

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dysoxylumic acid A

Provided By

JEOL Database JEOL Logo

Description

Dysoxylumic acid A is found in Dysoxylum hainanense. It was first documented in 2002 (Luo, X.-D., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118483D          

 83 88  0  0  0  0            999 V2000
    2.4777    0.7330   -1.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260    0.5337   -1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    0.8487    0.3836 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6921    2.3232    0.8031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8544    2.3973    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412    2.6555    2.3156 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4987    2.4691    2.7716 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7484    1.1392    3.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243    0.1908    2.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969    1.0781    4.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976    3.9953    2.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265    5.0232    1.9582 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3363    4.8881    0.4369 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4887    5.7561   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    5.4326   -0.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704    4.8115   -1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388    5.1727   -2.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603    3.6540   -1.4816 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3844    3.4441   -0.0990 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5761   -0.3973    1.1243 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1917   -0.0976    2.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239   -1.0944    0.4075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9128   -2.2957    1.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027   -2.4801    1.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1410   -1.7535    1.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017   -3.7572    2.4310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0361   -4.1919    2.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783   -3.5619    3.6076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5748   -4.8994    4.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469   -2.5655    4.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707   -1.4554   -1.0497 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8905   -2.4839   -1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879   -1.9103   -1.9416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9223   -3.3462   -1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -4.5214   -2.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888   -5.5836   -2.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039   -5.1487   -1.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1147   -3.7986   -1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   -1.4554   -3.3785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1840   -1.1662   -4.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760   -0.1956   -3.1310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9288    0.6764   -2.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538   -0.1415   -1.7078 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3514    1.1674   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843    0.4571   -2.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550    0.8457    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339    3.3963    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247    2.1402   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3366    1.7166    1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050    2.0559    2.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834    3.2255    3.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072    2.5904    1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    0.1651    4.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440    5.0483    2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549    5.9700    2.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915    5.8035   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622    5.3773    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    6.7917    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    3.9439   -2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024    2.8066   -1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    3.1509   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752   -1.1412    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355   -0.9268    2.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4775   -0.4079    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735   -4.5454    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -4.2951    2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2277   -3.1709    3.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9808   -5.6209    3.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740   -5.3337    4.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3153   -4.7698    5.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799   -2.4170    5.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5525   -1.5880    4.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176   -2.9168    5.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -2.7213   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125   -2.1139   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -3.4168   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649   -1.3078   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360   -4.5959   -2.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243   -6.6517   -2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620   -3.3007   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391   -2.1982   -3.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501   -0.4099   -3.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    0.2041   -3.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 33  1  0  0  0  0
 13 14  1  6  0  0  0
 33 31  1  0  0  0  0
 22 23  1  0  0  0  0
  3  2  1  0  0  0  0
  3 46  1  1  0  0  0
 34 38  2  0  0  0  0
 31 43  1  0  0  0  0
 11  6  1  0  0  0  0
 12 13  1  0  0  0  0
 19  4  1  0  0  0  0
 38 37  1  0  0  0  0
 37 36  1  0  0  0  0
 36 35  2  0  0  0  0
 35 34  1  0  0  0  0
  4  6  1  0  0  0  0
 39 40  1  0  0  0  0
 19 13  1  0  0  0  0
 43 42  1  1  0  0  0
 41 42  1  0  0  0  0
  6 50  1  1  0  0  0
 43 41  1  0  0  0  0
  4  5  1  1  0  0  0
 41 39  1  0  0  0  0
  2  1  2  3  0  0  0
  3 20  1  0  0  0  0
 16 17  2  0  0  0  0
  2 43  1  0  0  0  0
  7  8  1  0  0  0  0
 13 15  1  0  0  0  0
  8  9  2  0  0  0  0
 15 16  1  0  0  0  0
  8 10  1  0  0  0  0
 16 18  1  0  0  0  0
 23 24  1  0  0  0  0
 19 18  1  0  0  0  0
 24 25  2  0  0  0  0
  4  3  1  0  0  0  0
 24 26  1  0  0  0  0
 31 22  1  0  0  0  0
 26 27  1  0  0  0  0
 33 34  1  0  0  0  0
 26 28  1  0  0  0  0
 22 20  1  0  0  0  0
 28 29  1  0  0  0  0
 31 32  1  1  0  0  0
 28 30  1  0  0  0  0
 11 12  1  0  0  0  0
 19 61  1  6  0  0  0
  6  7  1  0  0  0  0
 20 21  1  0  0  0  0
 41 83  1  6  0  0  0
 39 81  1  6  0  0  0
 33 77  1  1  0  0  0
 22 64  1  6  0  0  0
 20 62  1  1  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 38 80  1  0  0  0  0
 36 79  1  0  0  0  0
 35 78  1  0  0  0  0
 40 82  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
 10 53  1  0  0  0  0
 26 65  1  6  0  0  0
 27 66  1  0  0  0  0
 28 67  1  6  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 21 63  1  0  0  0  0
M  END

     RDKit          3D

 83 88  0  0  0  0  0  0  0  0999 V2000
    2.4777    0.7330   -1.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260    0.5337   -1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    0.8487    0.3836 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6921    2.3232    0.8031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8544    2.3973    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412    2.6555    2.3156 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4987    2.4691    2.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484    1.1392    3.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243    0.1908    2.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969    1.0781    4.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976    3.9953    2.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265    5.0232    1.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3363    4.8881    0.4369 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4887    5.7561   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    5.4326   -0.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704    4.8115   -1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388    5.1727   -2.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603    3.6540   -1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844    3.4441   -0.0990 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5761   -0.3973    1.1243 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1917   -0.0976    2.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239   -1.0944    0.4075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9128   -2.2957    1.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027   -2.4801    1.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1410   -1.7535    1.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017   -3.7572    2.4310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0361   -4.1919    2.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783   -3.5619    3.6076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5748   -4.8994    4.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469   -2.5655    4.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707   -1.4554   -1.0497 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8905   -2.4839   -1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879   -1.9103   -1.9416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9223   -3.3462   -1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -4.5214   -2.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888   -5.5836   -2.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039   -5.1487   -1.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1147   -3.7986   -1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   -1.4554   -3.3785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1840   -1.1662   -4.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760   -0.1956   -3.1310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9288    0.6764   -2.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538   -0.1415   -1.7078 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3514    1.1674   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843    0.4571   -2.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550    0.8457    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339    3.3963    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247    2.1402   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3366    1.7166    1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050    2.0559    2.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834    3.2255    3.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072    2.5904    1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    0.1651    4.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440    5.0483    2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549    5.9700    2.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915    5.8035   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622    5.3773    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    6.7917    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    3.9439   -2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024    2.8066   -1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    3.1509   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752   -1.1412    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355   -0.9268    2.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4775   -0.4079    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735   -4.5454    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -4.2951    2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2277   -3.1709    3.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9808   -5.6209    3.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740   -5.3337    4.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3153   -4.7698    5.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799   -2.4170    5.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5525   -1.5880    4.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176   -2.9168    5.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -2.7213   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125   -2.1139   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -3.4168   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649   -1.3078   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360   -4.5959   -2.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243   -6.6517   -2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620   -3.3007   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391   -2.1982   -3.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501   -0.4099   -3.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    0.2041   -3.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 33  1  0
 13 14  1  6
 33 31  1  0
 22 23  1  0
  3  2  1  0
  3 46  1  1
 34 38  2  0
 31 43  1  0
 11  6  1  0
 12 13  1  0
 19  4  1  0
 38 37  1  0
 37 36  1  0
 36 35  2  0
 35 34  1  0
  4  6  1  0
 39 40  1  0
 19 13  1  0
 43 42  1  1
 41 42  1  0
  6 50  1  1
 43 41  1  0
  4  5  1  1
 41 39  1  0
  2  1  2  3
  3 20  1  0
 16 17  2  0
  2 43  1  0
  7  8  1  0
 13 15  1  0
  8  9  2  0
 15 16  1  0
  8 10  1  0
 16 18  1  0
 23 24  1  0
 19 18  1  0
 24 25  2  0
  4  3  1  0
 24 26  1  0
 31 22  1  0
 26 27  1  0
 33 34  1  0
 26 28  1  0
 22 20  1  0
 28 29  1  0
 31 32  1  1
 28 30  1  0
 11 12  1  0
 19 61  1  6
  6  7  1  0
 20 21  1  0
 41 83  1  6
 39 81  1  6
 33 77  1  1
 22 64  1  6
 20 62  1  1
 12 54  1  0
 12 55  1  0
 18 59  1  0
 18 60  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
  7 51  1  0
  7 52  1  0
 14 56  1  0
 14 57  1  0
 14 58  1  0
 38 80  1  0
 36 79  1  0
 35 78  1  0
 40 82  1  0
  5 47  1  0
  5 48  1  0
  5 49  1  0
  1 44  1  0
  1 45  1  0
 10 53  1  0
 26 65  1  6
 27 66  1  0
 28 67  1  6
 29 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
 21 63  1  0
M  END


  Mrv1652306192118483D          

 83 88  0  0  0  0            999 V2000
    2.4777    0.7330   -1.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260    0.5337   -1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    0.8487    0.3836 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6921    2.3232    0.8031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8544    2.3973    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412    2.6555    2.3156 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4987    2.4691    2.7716 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7484    1.1392    3.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243    0.1908    2.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969    1.0781    4.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976    3.9953    2.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265    5.0232    1.9582 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3363    4.8881    0.4369 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4887    5.7561   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    5.4326   -0.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704    4.8115   -1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388    5.1727   -2.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603    3.6540   -1.4816 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3844    3.4441   -0.0990 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5761   -0.3973    1.1243 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1917   -0.0976    2.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239   -1.0944    0.4075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9128   -2.2957    1.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027   -2.4801    1.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1410   -1.7535    1.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017   -3.7572    2.4310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0361   -4.1919    2.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783   -3.5619    3.6076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5748   -4.8994    4.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469   -2.5655    4.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707   -1.4554   -1.0497 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8905   -2.4839   -1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879   -1.9103   -1.9416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9223   -3.3462   -1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -4.5214   -2.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888   -5.5836   -2.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039   -5.1487   -1.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1147   -3.7986   -1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   -1.4554   -3.3785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1840   -1.1662   -4.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760   -0.1956   -3.1310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9288    0.6764   -2.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538   -0.1415   -1.7078 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3514    1.1674   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843    0.4571   -2.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550    0.8457    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339    3.3963    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247    2.1402   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3366    1.7166    1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050    2.0559    2.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834    3.2255    3.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072    2.5904    1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    0.1651    4.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440    5.0483    2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549    5.9700    2.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915    5.8035   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622    5.3773    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    6.7917    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    3.9439   -2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024    2.8066   -1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    3.1509   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752   -1.1412    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355   -0.9268    2.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4775   -0.4079    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735   -4.5454    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -4.2951    2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2277   -3.1709    3.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9808   -5.6209    3.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740   -5.3337    4.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3153   -4.7698    5.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799   -2.4170    5.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5525   -1.5880    4.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176   -2.9168    5.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -2.7213   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125   -2.1139   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -3.4168   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649   -1.3078   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360   -4.5959   -2.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243   -6.6517   -2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620   -3.3007   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391   -2.1982   -3.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501   -0.4099   -3.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    0.2041   -3.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 33  1  0  0  0  0
 13 14  1  6  0  0  0
 33 31  1  0  0  0  0
 22 23  1  0  0  0  0
  3  2  1  0  0  0  0
  3 46  1  1  0  0  0
 34 38  2  0  0  0  0
 31 43  1  0  0  0  0
 11  6  1  0  0  0  0
 12 13  1  0  0  0  0
 19  4  1  0  0  0  0
 38 37  1  0  0  0  0
 37 36  1  0  0  0  0
 36 35  2  0  0  0  0
 35 34  1  0  0  0  0
  4  6  1  0  0  0  0
 39 40  1  0  0  0  0
 19 13  1  0  0  0  0
 43 42  1  1  0  0  0
 41 42  1  0  0  0  0
  6 50  1  1  0  0  0
 43 41  1  0  0  0  0
  4  5  1  1  0  0  0
 41 39  1  0  0  0  0
  2  1  2  3  0  0  0
  3 20  1  0  0  0  0
 16 17  2  0  0  0  0
  2 43  1  0  0  0  0
  7  8  1  0  0  0  0
 13 15  1  0  0  0  0
  8  9  2  0  0  0  0
 15 16  1  0  0  0  0
  8 10  1  0  0  0  0
 16 18  1  0  0  0  0
 23 24  1  0  0  0  0
 19 18  1  0  0  0  0
 24 25  2  0  0  0  0
  4  3  1  0  0  0  0
 24 26  1  0  0  0  0
 31 22  1  0  0  0  0
 26 27  1  0  0  0  0
 33 34  1  0  0  0  0
 26 28  1  0  0  0  0
 22 20  1  0  0  0  0
 28 29  1  0  0  0  0
 31 32  1  1  0  0  0
 28 30  1  0  0  0  0
 11 12  1  0  0  0  0
 19 61  1  6  0  0  0
  6  7  1  0  0  0  0
 20 21  1  0  0  0  0
 41 83  1  6  0  0  0
 39 81  1  6  0  0  0
 33 77  1  1  0  0  0
 22 64  1  6  0  0  0
 20 62  1  1  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 38 80  1  0  0  0  0
 36 79  1  0  0  0  0
 35 78  1  0  0  0  0
 40 82  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
 10 53  1  0  0  0  0
 26 65  1  6  0  0  0
 27 66  1  0  0  0  0
 28 67  1  6  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 21 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024435

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@]1([H])OC([H])([H])[C@@]2(OC(=O)C([H])([H])[C@]2([H])[C@@]1(C([H])([H])[H])[C@]1([H])C(=C([H])[H])[C@@]23O[C@]2([H])[C@]([H])(O[H])[C@@]([H])(C2=C([H])OC([H])=C2[H])[C@]3(C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H40O12/c1-13(2)22(35)27(38)41-25-23(36)20(29(5)16-9-19(34)42-28(16,4)12-40-17(29)10-18(32)33)14(3)31-26(43-31)24(37)21(30(25,31)6)15-7-8-39-11-15/h7-8,11,13,16-17,20-26,35-37H,3,9-10,12H2,1-2,4-6H3,(H,32,33)/t16-,17+,20+,21+,22-,23+,24+,25-,26+,28-,29+,30+,31+/m0/s1

> <INCHI_KEY>
WIKWBXRONJERSI-CQWHZAJXSA-N

> <FORMULA>
C31H40O12

> <MOLECULAR_WEIGHT>
604.649

> <EXACT_MASS>
604.251976728

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
60.346448714889505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3aR,4R,5R,7aR)-4-[(2R,3R,3aR,4R,5R,6R,7aS,7bR)-3-(furan-3-yl)-2,5-dihydroxy-4-{[(2S)-2-hydroxy-3-methylbutanoyl]oxy}-3a-methyl-7-methylidene-octahydroindeno[3,3a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-hexahydro-2H-furo[2,3-c]pyran-5-yl]acetic acid

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
0.7478677406666673

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.440458563640469

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.891310444361837

> <JCHEM_PKA_STRONGEST_BASIC>
-2.840876337914531

> <JCHEM_POLAR_SURFACE_AREA>
185.49

> <JCHEM_REFRACTIVITY>
144.38170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3aR,4R,5R,7aR)-4-[(2R,3R,3aR,4R,5R,6R,7aS,7bR)-3-(furan-3-yl)-2,5-dihydroxy-4-{[(2S)-2-hydroxy-3-methylbutanoyl]oxy}-3a-methyl-7-methylidene-hexahydroindeno[3,3a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 88  0  0  0  0  0  0  0  0999 V2000
    2.4777    0.7330   -1.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260    0.5337   -1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    0.8487    0.3836 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6921    2.3232    0.8031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8544    2.3973    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412    2.6555    2.3156 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4987    2.4691    2.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484    1.1392    3.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243    0.1908    2.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969    1.0781    4.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976    3.9953    2.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265    5.0232    1.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2775   -4.5214   -2.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888   -5.5836   -2.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039   -5.1487   -1.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0617   -1.4554   -3.3785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1840   -1.1662   -4.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760   -0.1956   -3.1310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9288    0.6764   -2.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538   -0.1415   -1.7078 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3514    1.1674   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843    0.4571   -2.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2339    3.3963    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247    2.1402   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3366    1.7166    1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050    2.0559    2.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834    3.2255    3.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072    2.5904    1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    0.1651    4.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440    5.0483    2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549    5.9700    2.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915    5.8035   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622    5.3773    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    6.7917    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    3.9439   -2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024    2.8066   -1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    3.1509   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752   -1.1412    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355   -0.9268    2.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4775   -0.4079    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735   -4.5454    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -4.2951    2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2277   -3.1709    3.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9808   -5.6209    3.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740   -5.3337    4.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3153   -4.7698    5.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799   -2.4170    5.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5525   -1.5880    4.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176   -2.9168    5.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -2.7213   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125   -2.1139   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -3.4168   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649   -1.3078   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360   -4.5959   -2.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243   -6.6517   -2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620   -3.3007   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391   -2.1982   -3.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501   -0.4099   -3.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    0.2041   -3.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 33  1  0
 13 14  1  6
 33 31  1  0
 22 23  1  0
  3  2  1  0
  3 46  1  1
 34 38  2  0
 31 43  1  0
 11  6  1  0
 12 13  1  0
 19  4  1  0
 38 37  1  0
 37 36  1  0
 36 35  2  0
 35 34  1  0
  4  6  1  0
 39 40  1  0
 19 13  1  0
 43 42  1  1
 41 42  1  0
  6 50  1  1
 43 41  1  0
  4  5  1  1
 41 39  1  0
  2  1  2  3
  3 20  1  0
 16 17  2  0
  2 43  1  0
  7  8  1  0
 13 15  1  0
  8  9  2  0
 15 16  1  0
  8 10  1  0
 16 18  1  0
 23 24  1  0
 19 18  1  0
 24 25  2  0
  4  3  1  0
 24 26  1  0
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 26 28  1  0
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 31 32  1  1
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 11 12  1  0
 19 61  1  6
  6  7  1  0
 20 21  1  0
 41 83  1  6
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 22 64  1  6
 20 62  1  1
 12 54  1  0
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 18 59  1  0
 18 60  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
  7 51  1  0
  7 52  1  0
 14 56  1  0
 14 57  1  0
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 38 80  1  0
 36 79  1  0
 35 78  1  0
 40 82  1  0
  5 47  1  0
  5 48  1  0
  5 49  1  0
  1 44  1  0
  1 45  1  0
 10 53  1  0
 26 65  1  6
 27 66  1  0
 28 67  1  6
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 30 71  1  0
 30 72  1  0
 30 73  1  0
 21 63  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.478   0.733  -1.799  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.326   0.534  -1.131  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.213   0.849   0.384  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.692   2.323   0.803  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.854   2.397   0.699  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.041   2.656   2.316  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.499   2.469   2.772  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.748   1.139   3.424  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.324   0.191   2.914  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.297   1.078   4.689  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.598   3.995   2.611  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.327   5.023   1.958  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.336   4.888   0.437  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.489   5.756  -0.110  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.119   5.433  -0.100  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.170   4.811  -1.277  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.039   5.173  -2.053  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.760   3.654  -1.482  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.384   3.444  -0.099  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.576  -0.397   1.124  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.192  -0.098   2.465  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.624  -1.094   0.408  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.913  -2.296   1.165  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.203  -2.480   1.577  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.141  -1.754   1.283  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.302  -3.757   2.431  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.036  -4.192   2.931  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.278  -3.562   3.608  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.575  -4.899   4.293  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.747  -2.566   4.644  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.271  -1.455  -1.050  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.891  -2.484  -1.123  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.488  -1.910  -1.942  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.922  -3.346  -1.860  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.278  -4.521  -2.348  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.089  -5.584  -2.026  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.204  -5.149  -1.392  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.115  -3.799  -1.324  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.062  -1.455  -3.378  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.184  -1.166  -4.199  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.276  -0.196  -3.131  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.929   0.676  -2.215  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.154  -0.142  -1.708  0.00  0.00           C+0
HETATM   44  H   UNK     0       3.351   1.167  -1.322  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.584   0.457  -2.844  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.255   0.846   0.726  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.234   3.396   0.936  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.225   2.140  -0.292  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.337   1.717   1.408  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.405   2.056   2.969  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.783   3.225   3.514  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.207   2.590   1.946  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.495   0.165   4.982  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.344   5.048   2.362  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.855   5.970   2.246  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.491   5.803  -1.204  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.462   5.377   0.219  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.385   6.792   0.236  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.517   3.944  -2.218  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.202   2.807  -1.863  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.436   3.151  -0.208  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.375  -1.141   1.238  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.136  -0.927   2.861  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.478  -0.408   0.435  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.674  -4.545   1.766  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.457  -4.295   2.154  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.228  -3.171   3.220  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.981  -5.621   3.576  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.674  -5.334   4.739  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.315  -4.770   5.090  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.480  -2.417   5.445  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.553  -1.588   4.191  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.818  -2.917   5.105  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.153  -2.721  -2.160  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.813  -2.114  -0.665  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.638  -3.417  -0.610  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.365  -1.308  -1.655  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.336  -4.596  -2.874  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.024  -6.652  -2.182  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.962  -3.301  -0.870  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.439  -2.198  -3.887  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.650  -0.410  -3.797  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.298   0.204  -3.948  0.00  0.00           H+0
CONECT    1    2   44   45                                                  
CONECT    2    3    1   43                                                  
CONECT    3    2   46   20    4                                             
CONECT    4   19    6    5    3                                             
CONECT    5    4   47   48   49                                             
CONECT    6   11    4   50    7                                             
CONECT    7    8    6   51   52                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   53                                                       
CONECT   11    6   12                                                       
CONECT   12   13   11   54   55                                             
CONECT   13   14   12   19   15                                             
CONECT   14   13   56   57   58                                             
CONECT   15   13   16                                                       
CONECT   16   17   15   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   59   60                                             
CONECT   19    4   13   18   61                                             
CONECT   20    3   22   21   62                                             
CONECT   21   20   63                                                       
CONECT   22   23   31   20   64                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   65                                             
CONECT   27   26   66                                                       
CONECT   28   26   29   30   67                                             
CONECT   29   28   68   69   70                                             
CONECT   30   28   71   72   73                                             
CONECT   31   33   43   22   32                                             
CONECT   32   31   74   75   76                                             
CONECT   33   39   31   34   77                                             
CONECT   34   38   35   33                                                  
CONECT   35   36   34   78                                                  
CONECT   36   37   35   79                                                  
CONECT   37   38   36                                                       
CONECT   38   34   37   80                                                  
CONECT   39   33   40   41   81                                             
CONECT   40   39   82                                                       
CONECT   41   42   43   39   83                                             
CONECT   42   43   41                                                       
CONECT   43   31   42   41    2                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    3                                                            
CONECT   47    5                                                            
CONECT   48    5                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    7                                                            
CONECT   53   10                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
CONECT   83   41                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  176    0
END

RDKit          3D

83 88  0  0  0  0  0  0  0  0999 V2000
    2.4777    0.7330   -1.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₀O₁₂

Average Mass

604.6490 Da

Monoisotopic Mass

604.25198 Da

IUPAC Name

2-[(3aR,4R,5R,7aR)-4-[(2R,3R,3aR,4R,5R,6R,7aS,7bR)-3-(furan-3-yl)-2,5-dihydroxy-4-{[(2S)-2-hydroxy-3-methylbutanoyl]oxy}-3a-methyl-7-methylidene-octahydroindeno[3,3a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-hexahydro-2H-furo[2,3-c]pyran-5-yl]acetic acid

Traditional Name

[(3aR,4R,5R,7aR)-4-[(2R,3R,3aR,4R,5R,6R,7aS,7bR)-3-(furan-3-yl)-2,5-dihydroxy-4-{[(2S)-2-hydroxy-3-methylbutanoyl]oxy}-3a-methyl-7-methylidene-hexahydroindeno[3,3a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl]acetic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])[C@@]1([H])OC([H])([H])[C@@]2(OC(=O)C([H])([H])[C@]2([H])[C@@]1(C([H])([H])[H])[C@]1([H])C(=C([H])[H])[C@@]23O[C@]2([H])[C@]([H])(O[H])[C@@]([H])(C2=C([H])OC([H])=C2[H])[C@]3(C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])O[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H40O12/c1-13(2)22(35)27(38)41-25-23(36)20(29(5)16-9-19(34)42-28(16,4)12-40-17(29)10-18(32)33)14(3)31-26(43-31)24(37)21(30(25,31)6)15-7-8-39-11-15/h7-8,11,13,16-17,20-26,35-37H,3,9-10,12H2,1-2,4-6H3,(H,32,33)/t16-,17+,20+,21+,22-,23+,24+,25-,26+,28-,29+,30+,31+/m0/s1

InChI Key

WIKWBXRONJERSI-CQWHZAJXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅H₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅H₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅H₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅H₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅H₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅H₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅H₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅H₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅H₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅H₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅H₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅H₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅H₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅H₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅H₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅H₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅H₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅H₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅H₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅H₅N, 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
Dysoxylum hainanense	JEOL database	Luo, X.-D., et al, Tetrahedron 58, 7797 (2002)

Chemical Taxonomy

Classification

Not classified

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	1.62	ALOGPS
logP	0.75	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.89	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	185.49 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	144.38 m³·mol⁻¹	ChemAxon
Polarizability	60.35 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Luo, X.-D., et al. (2002). Luo, X.-D., et al, Tetrahedron 58, 7797 (2002). Tetrahedron.

Showing NP-Card for Dysoxylumic acid A (NP0024435)

MOL for NP0024435 (Dysoxylumic acid A)

3D MOL for NP0024435 (Dysoxylumic acid A)

3D SDF for NP0024435 (Dysoxylumic acid A)

3D-SDF for NP0024435 (Dysoxylumic acid A)

PDB for NP0024435 (Dysoxylumic acid A)

3D PDB for NP0024435 (Dysoxylumic acid A)

SMILES for NP0024435 (Dysoxylumic acid A)

INCHI for NP0024435 (Dysoxylumic acid A)

Structure for NP0024435 (Dysoxylumic acid A)

3D Structure for NP0024435 (Dysoxylumic acid A)