NP-MRD: Showing NP-Card for 16beta-hydroxy-2,3-seco-lup-20(29)-ene-2,3-dioic acid (NP0037217)

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Record Information

Version

1.0

Created at

2021-06-20 20:11:30 UTC

Updated at

2021-06-30 00:09:17 UTC

NP-MRD ID

NP0037217

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16beta-hydroxy-2,3-seco-lup-20(29)-ene-2,3-dioic acid

Provided By

JEOL Database JEOL Logo

Description

16Beta-Hydroxy-2,3-secolupa-20(29)-ene-2,3-dioic acid belongs to the class of organic compounds known as 16-oxosteroids. These are steroid derivatives carrying a C=O group at the 16-position of the steroid skeleton. 16beta-hydroxy-2,3-seco-lup-20(29)-ene-2,3-dioic acid is found in Stauntonia obovatifoliola and Stauntonia obovatifoliola Hayata subsp. intermedia. It was first documented in 2008 (PMID: 18433808). Based on a literature review very few articles have been published on 16beta-Hydroxy-2,3-secolupa-20(29)-ene-2,3-dioic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122113D          

 83 86  0  0  0  0            999 V2000
   -3.4990    2.7796   -1.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764    2.0820   -2.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9909    0.9410   -3.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021    2.4434   -2.5077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5903    3.1026   -3.8185 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7539    2.4341   -4.1541 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2309    1.8442   -2.8187 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8504    2.9968   -1.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0876    0.6891   -0.8591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2103    0.2762   -0.1624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9693   -0.2449    1.2579 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3298   -1.2347    3.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
   -3.4990    2.7796   -1.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764    2.0820   -2.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9909    0.9410   -3.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2309    1.8442   -2.8187 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8504    2.9968   -1.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6878   -5.3772    5.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756   -6.1892    4.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1840   -5.3863    3.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -6.1131    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190   -2.4859    6.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9994   -2.0619    2.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628   -3.6028    1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354   -1.9389    0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703   -3.0143    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351    1.0963    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -0.0796    2.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979    0.3782    1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -2.1222   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272   -2.4918   -1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   -1.3942   -2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    0.6469   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168   -0.8847   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600   -0.0434   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776    0.3943   -3.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0
 31 33  1  0
 33 34  1  0
  7  8  1  1
 34  7  1  0
 13 29  1  0
 13 12  1  0
 29 31  1  0
 10 11  1  0
 11 12  1  0
 14 20  1  0
 14 13  1  0
 20 27  1  0
 27 28  1  0
 28 29  1  0
 21 24  1  1
 21 20  1  0
 17 19  1  0
 14 16  1  1
 17 18  2  0
 14 15  1  0
 24 25  2  0
  9  7  1  0
 24 26  1  0
 21 22  1  0
 21 23  1  0
 31 32  1  6
 16 17  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  9  1  0
 10 31  1  0
  4  2  1  0
 29 30  1  1
  2  1  2  3
 10  9  1  0
  2  3  1  0
 26 69  1  0
 10 50  1  1
 33 80  1  0
 33 81  1  0
 34 82  1  6
 13 55  1  6
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 20 62  1  6
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 16 59  1  0
 16 60  1  0
 15 56  1  0
 15 57  1  0
 15 58  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 35 83  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
 19 61  1  0
  9 49  1  6
  6 44  1  0
  6 45  1  0
  5 42  1  0
  5 43  1  0
  4 41  1  1
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
M  END


  Mrv1652306202122113D          

 83 86  0  0  0  0            999 V2000
   -3.4990    2.7796   -1.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764    2.0820   -2.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9909    0.9410   -3.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021    2.4434   -2.5077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5903    3.1026   -3.8185 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7539    2.4341   -4.1541 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2309    1.8442   -2.8187 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8504    2.9968   -1.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074    1.2837   -2.2711 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0876    0.6891   -0.8591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2103    0.2762   -0.1624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9693   -0.2449    1.2579 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0441   -1.4152    1.3213 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0891   -2.1965    2.7363 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3298   -1.2347    3.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513   -2.7899    2.9712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8486   -3.7635    1.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788   -4.9145    1.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955   -3.2364    1.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   -3.3408    2.6995 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5607   -4.2200    3.9953 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3619   -4.6917    4.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379   -5.5466    3.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799   -3.5304    4.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942   -3.5306    4.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407   -2.8564    5.9448 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314   -2.7964    2.0805 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3484   -2.2081    0.6888 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4081   -0.9848    0.6560 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0987    0.1623    1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351   -0.5001   -0.8779 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5914   -1.6867   -1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488   -0.0291   -1.5985 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2271    0.6785   -2.9550 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4760    1.1558   -3.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562    2.5387   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241    3.6127   -1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466   -0.0139   -3.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793    1.0592   -4.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799    0.8777   -3.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750    3.1702   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    3.0070   -4.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457    4.1772   -3.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857    1.6385   -4.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616    3.1438   -4.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    3.4168   -2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801    2.6711   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    3.8274   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281    0.4710   -2.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    1.5020   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777    1.1397   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471   -0.4779   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317    0.5889    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456   -0.5389    1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -2.1789    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096   -1.6822    4.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789   -0.9694    4.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433   -0.3087    3.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -3.2885    3.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880   -1.9828    3.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255   -3.9659    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434   -4.0657    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666   -5.2367    4.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394   -3.8744    5.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -5.3772    5.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756   -6.1892    4.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1840   -5.3863    3.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -6.1131    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190   -2.4859    6.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9994   -2.0619    2.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628   -3.6028    1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354   -1.9389    0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703   -3.0143    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351    1.0963    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -0.0796    2.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979    0.3782    1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -2.1222   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272   -2.4918   -1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   -1.3942   -2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    0.6469   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168   -0.8847   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600   -0.0434   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776    0.3943   -3.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
  7  8  1  1  0  0  0
 34  7  1  0  0  0  0
 13 29  1  0  0  0  0
 13 12  1  0  0  0  0
 29 31  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 20  1  0  0  0  0
 14 13  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 21 24  1  1  0  0  0
 21 20  1  0  0  0  0
 17 19  1  0  0  0  0
 14 16  1  1  0  0  0
 17 18  2  0  0  0  0
 14 15  1  0  0  0  0
 24 25  2  0  0  0  0
  9  7  1  0  0  0  0
 24 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 31 32  1  6  0  0  0
 16 17  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  9  1  0  0  0  0
 10 31  1  0  0  0  0
  4  2  1  0  0  0  0
 29 30  1  1  0  0  0
  2  1  2  3  0  0  0
 10  9  1  0  0  0  0
  2  3  1  0  0  0  0
 26 69  1  0  0  0  0
 10 50  1  1  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 82  1  6  0  0  0
 13 55  1  6  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 20 62  1  6  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 35 83  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
 19 61  1  0  0  0  0
  9 49  1  6  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  4 41  1  1  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037217

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]1([H])[C@@]3([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]21C([H])([H])[H])C(C(=O)O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-17(2)18-11-13-27(5)22(31)15-30(8)19(24(18)27)9-10-21-28(6,16-23(32)33)20(12-14-29(21,30)7)26(3,4)25(34)35/h18-22,24,31H,1,9-16H2,2-8H3,(H,32,33)(H,34,35)/t18-,19+,20-,21+,22-,24+,27+,28-,29+,30+/m0/s1

> <INCHI_KEY>
UXNSCTWZRCYTPA-QWSUYGEFSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.709

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
55.98047522216797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,2R,5R,6R,7R,10R,11R,12R,15S,16S)-6-(carboxymethyl)-16-hydroxy-1,2,6,15-tetramethyl-12-(prop-1-en-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]-2-methylpropanoic acid

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
5.7832232176666665

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.784783682058496

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.129050059451596

> <JCHEM_PKA_STRONGEST_BASIC>
-0.39033685550017705

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
136.0931

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R,2R,5R,6R,7R,10R,11R,12R,15S,16S)-6-(carboxymethyl)-16-hydroxy-1,2,6,15-tetramethyl-12-(prop-1-en-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
   -3.4990    2.7796   -1.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764    2.0820   -2.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9909    0.9410   -3.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021    2.4434   -2.5077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5903    3.1026   -3.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539    2.4341   -4.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309    1.8442   -2.8187 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8504    2.9968   -1.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074    1.2837   -2.2711 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0876    0.6891   -0.8591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2103    0.2762   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4760    1.1558   -3.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562    2.5387   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241    3.6127   -1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466   -0.0139   -3.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9750    3.1702   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    3.0070   -4.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457    4.1772   -3.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857    1.6385   -4.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616    3.1438   -4.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    3.4168   -2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801    2.6711   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4281    0.4710   -2.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    1.5020   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777    1.1397   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471   -0.4779   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317    0.5889    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456   -0.5389    1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -2.1789    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096   -1.6822    4.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789   -0.9694    4.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433   -0.3087    3.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -3.2885    3.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880   -1.9828    3.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255   -3.9659    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434   -4.0657    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666   -5.2367    4.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394   -3.8744    5.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4756   -6.1892    4.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1840   -5.3863    3.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -6.1131    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190   -2.4859    6.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9994   -2.0619    2.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628   -3.6028    1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354   -1.9389    0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703   -3.0143    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351    1.0963    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -0.0796    2.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979    0.3782    1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -2.1222   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272   -2.4918   -1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   -1.3942   -2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    0.6469   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168   -0.8847   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600   -0.0434   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776    0.3943   -3.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0
 31 33  1  0
 33 34  1  0
  7  8  1  1
 34  7  1  0
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 21 24  1  1
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  9  7  1  0
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 31 32  1  6
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  4  9  1  0
 10 31  1  0
  4  2  1  0
 29 30  1  1
  2  1  2  3
 10  9  1  0
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 26 69  1  0
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 32 79  1  0
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 30 75  1  0
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 35 83  1  0
  8 46  1  0
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 19 61  1  0
  9 49  1  6
  6 44  1  0
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  5 42  1  0
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  4 41  1  1
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  3 38  1  0
  3 39  1  0
  3 40  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      -3.499   2.780  -1.911  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.576   2.082  -2.596  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.991   0.941  -3.487  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.102   2.443  -2.508  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.590   3.103  -3.818  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.754   2.434  -4.154  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.231   1.844  -2.819  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.850   2.997  -1.980  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.107   1.284  -2.271  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.088   0.689  -0.859  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.210   0.276  -0.162  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.969  -0.245   1.258  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.044  -1.415   1.321  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.089  -2.196   2.736  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.330  -1.235   3.921  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.351  -2.790   2.971  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.849  -3.764   1.930  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.479  -4.915   1.774  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.796  -3.236   1.132  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.213  -3.341   2.700  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.561  -4.220   3.995  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.362  -4.692   4.837  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.238  -5.547   3.531  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.580  -3.530   4.913  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.794  -3.531   4.779  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.041  -2.856   5.945  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.531  -2.796   2.080  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.348  -2.208   0.689  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.408  -0.985   0.656  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.099   0.162   1.452  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.135  -0.500  -0.878  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.591  -1.687  -1.747  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.449  -0.029  -1.599  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.227   0.679  -2.955  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.476   1.156  -3.450  0.00  0.00           O+0
HETATM   36  H   UNK     0      -4.556   2.539  -1.969  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.224   3.613  -1.270  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.647  -0.014  -3.079  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.579   1.059  -4.494  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.080   0.878  -3.588  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.975   3.170  -1.693  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.283   3.007  -4.662  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.446   4.177  -3.652  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.586   1.639  -4.891  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.462   3.144  -4.595  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.727   3.417  -2.488  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.180   2.671  -0.991  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.156   3.827  -1.823  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.428   0.471  -2.933  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.493   1.502  -0.250  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.878   1.140  -0.079  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.747  -0.478  -0.748  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.632   0.589   1.882  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.946  -0.539   1.649  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.357  -2.179   0.648  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.010  -1.682   4.866  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.379  -0.969   4.048  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.243  -0.309   3.827  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.456  -3.289   3.933  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.088  -1.983   3.059  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.026  -3.966   0.519  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.843  -4.066   1.962  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.367  -5.237   4.229  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.139  -3.874   5.359  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.688  -5.377   5.630  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.476  -6.189   4.389  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.184  -5.386   3.007  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.577  -6.113   2.865  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.819  -2.486   6.412  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.999  -2.062   2.741  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.263  -3.603   1.973  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.335  -1.939   0.294  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.970  -3.014   0.053  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.535   1.096   1.447  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.259  -0.080   2.499  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.098   0.378   1.062  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.332  -2.122  -1.361  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.327  -2.492  -1.834  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.374  -1.394  -2.776  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.028   0.647  -0.965  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.117  -0.885  -1.763  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.860  -0.043  -3.693  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.078   0.394  -3.513  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   38   39   40                                             
CONECT    4    5    9    2   41                                             
CONECT    5    6    4   42   43                                             
CONECT    6    7    5   44   45                                             
CONECT    7    8   34    9    6                                             
CONECT    8    7   46   47   48                                             
CONECT    9    7    4   10   49                                             
CONECT   10   11   31    9   50                                             
CONECT   11   10   12   51   52                                             
CONECT   12   13   11   53   54                                             
CONECT   13   29   12   14   55                                             
CONECT   14   20   13   16   15                                             
CONECT   15   14   56   57   58                                             
CONECT   16   14   17   59   60                                             
CONECT   17   19   18   16                                                  
CONECT   18   17                                                            
CONECT   19   17   61                                                       
CONECT   20   14   27   21   62                                             
CONECT   21   24   20   22   23                                             
CONECT   22   21   63   64   65                                             
CONECT   23   21   66   67   68                                             
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   69                                                       
CONECT   27   20   28   70   71                                             
CONECT   28   27   29   72   73                                             
CONECT   29   13   31   28   30                                             
CONECT   30   29   74   75   76                                             
CONECT   31   33   29   32   10                                             
CONECT   32   31   77   78   79                                             
CONECT   33   31   34   80   81                                             
CONECT   34   35   33    7   82                                             
CONECT   35   34   83                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  172    0
END

RDKit          3D

83 86  0  0  0  0  0  0  0  0999 V2000
   -3.4990    2.7796   -1.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764    2.0820   -2.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9909    0.9410   -3.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021    2.4434   -2.5077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5903    3.1026   -3.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539    2.4341   -4.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309    1.8442   -2.8187 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8504    2.9968   -1.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
16b-Hydroxy-2,3-secolupa-20(29)-ene-2,3-dioate	Generator
16b-Hydroxy-2,3-secolupa-20(29)-ene-2,3-dioic acid	Generator
16beta-Hydroxy-2,3-secolupa-20(29)-ene-2,3-dioate	Generator
16Β-hydroxy-2,3-secolupa-20(29)-ene-2,3-dioate	Generator
16Β-hydroxy-2,3-secolupa-20(29)-ene-2,3-dioic acid	Generator

Chemical Formula

C₃₀H₄₈O₅

Average Mass

488.7090 Da

Monoisotopic Mass

488.35017 Da

IUPAC Name

2-[(1R,2R,5R,6R,7R,10R,11R,12R,15S,16S)-6-(carboxymethyl)-16-hydroxy-1,2,6,15-tetramethyl-12-(prop-1-en-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]-2-methylpropanoic acid

Traditional Name

2-[(1R,2R,5R,6R,7R,10R,11R,12R,15S,16S)-6-(carboxymethyl)-16-hydroxy-1,2,6,15-tetramethyl-12-(prop-1-en-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]-2-methylpropanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])[C@@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]1([H])[C@@]3([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]21C([H])([H])[H])C(C(=O)O[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H48O5/c1-17(2)18-11-13-27(5)22(31)15-30(8)19(24(18)27)9-10-21-28(6,16-23(32)33)20(12-14-29(21,30)7)26(3,4)25(34)35/h18-22,24,31H,1,9-16H2,2-8H3,(H,32,33)(H,34,35)/t18-,19+,20-,21+,22-,24+,27+,28-,29+,30+/m0/s1

InChI Key

UXNSCTWZRCYTPA-QWSUYGEFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Stauntonia obovatifoliola	LOTUS Database	35616633
Stauntonia obovatifoliola Hayata subsp. intermedia	JEOL database	Wei, Y., et al, Phytochem. 69, 1875 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 16-oxosteroids. These are steroid derivatives carrying a C=O group at the 16-position of the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

16-oxosteroids

Alternative Parents

Substituents

20-hydroxysteroid
Steroid acid
17-carboxy steroid
Androstane-skeleton
12-hydroxysteroid
2-hydroxysteroid
Hydroxysteroid
16-oxosteroid
16-hydroxysteroid
12-alpha-hydroxysteroid
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Organic oxygen compound
Organic oxide
Alcohol
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	4.48	ALOGPS
logP	5.78	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.13	ChemAxon
pKa (Strongest Basic)	-0.39	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	136.09 m³·mol⁻¹	ChemAxon
Polarizability	55.98 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

24970454

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wei Y, Ma CM, Chen DY, Hattori M: Anti-HIV-1 protease triterpenoids from Stauntonia obovatifoliola Hayata subsp. intermedia. Phytochemistry. 2008 Jun;69(9):1875-9. doi: 10.1016/j.phytochem.2008.03.004. Epub 2008 Apr 21. [PubMed:18433808 ]
Wei, Y., et al. (2008). Wei, Y., et al, Phytochem. 69, 1875 (2008). Phytochem..

Showing NP-Card for 16beta-hydroxy-2,3-seco-lup-20(29)-ene-2,3-dioic acid (NP0037217)

MOL for NP0037217 (16beta-hydroxy-2,3-seco-lup-20(29)-ene-2,3-dioic acid)

3D MOL for NP0037217 (16beta-hydroxy-2,3-seco-lup-20(29)-ene-2,3-dioic acid)

3D SDF for NP0037217 (16beta-hydroxy-2,3-seco-lup-20(29)-ene-2,3-dioic acid)

3D-SDF for NP0037217 (16beta-hydroxy-2,3-seco-lup-20(29)-ene-2,3-dioic acid)

PDB for NP0037217 (16beta-hydroxy-2,3-seco-lup-20(29)-ene-2,3-dioic acid)

3D PDB for NP0037217 (16beta-hydroxy-2,3-seco-lup-20(29)-ene-2,3-dioic acid)

SMILES for NP0037217 (16beta-hydroxy-2,3-seco-lup-20(29)-ene-2,3-dioic acid)

INCHI for NP0037217 (16beta-hydroxy-2,3-seco-lup-20(29)-ene-2,3-dioic acid)

Structure for NP0037217 (16beta-hydroxy-2,3-seco-lup-20(29)-ene-2,3-dioic acid)

3D Structure for NP0037217 (16beta-hydroxy-2,3-seco-lup-20(29)-ene-2,3-dioic acid)