NP-MRD: Showing NP-Card for 3beta-hydroxy-16-oxo-11alpha,12alpha-epoxyolean-28,13beta-olide (NP0040770)

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Record Information

Version

2.0

Created at

2021-06-20 22:50:55 UTC

Updated at

2021-06-30 00:14:52 UTC

NP-MRD ID

NP0040770

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta-hydroxy-16-oxo-11alpha,12alpha-epoxyolean-28,13beta-olide

Provided By

JEOL Database JEOL Logo

Description

3Beta,13beta-Dihydroxy-16-oxo-11alpha,12alpha-epoxyoleana-28-oic acid gamma-lactone is also known as 3β,13β-dihydroxy-16-oxo-11α,12α-epoxyoleana-28-Oate γ-lactone. 3beta-hydroxy-16-oxo-11alpha,12alpha-epoxyolean-28,13beta-olide is found in Nannoglottis carpesioides. 3beta-hydroxy-16-oxo-11alpha,12alpha-epoxyolean-28,13beta-olide was first documented in 2011 (Xue, C.-B., et al.). Based on a literature review a small amount of articles have been published on 3beta,13beta-Dihydroxy-16-oxo-11alpha,12alpha-epoxyoleana-28-oic acid gamma-lactone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100503D          

 79 85  0  0  0  0            999 V2000
   -1.8569    5.8345    0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0224    4.9326    0.5175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5651    5.5041   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1296    4.9584    1.6040 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.6552    2.4973    1.2183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0872    1.8517    2.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    2.4504    3.5603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6410    0.3924    2.3737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7851    0.1798    1.0876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3679    0.7459    1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484    0.9932   -0.1088 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.8158    1.4402    0.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2332   -7.1358   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 79 85  0  0  0  0  0  0  0  0999 V2000
   -1.8569    5.8345    0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0224    4.9326    0.5175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5651    5.5041   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1296    4.9584    1.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6552    2.4973    1.2183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0872    1.8517    2.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    2.4504    3.5603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6410    0.3924    2.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851    0.1798    1.0876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3679    0.7459    1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484    0.9932   -0.1088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8742    0.6350   -0.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6130    1.5143    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8158    1.4402    0.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2332   -7.1358   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267   -6.2744    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636   -6.1088   -1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431   -2.9608    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -4.1260    2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -4.3058    1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9715   -2.3629    2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436   -1.7910    2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781   -3.0719    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8475   -1.6984    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790   -1.6726   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1231    2.8595   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795    3.4462   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    3.2321    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  1
 34  6  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 19 32  1  0
 26 29  1  0
 20 22  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2 35  1  0
 24 25  1  0
 20 29  1  0
 20 21  1  6
 32 33  1  6
 19 18  1  0
 26 27  1  1
 32 10  1  0
 26 28  1  0
 35 34  1  0
 12 16  1  0
 10 11  1  1
 16 18  1  0
 12 10  1  0
  6 14  1  0
 14 13  1  0
 23 24  1  0
  7  8  2  0
 23 22  1  0
  2  1  1  1
 24 26  1  0
  2  3  1  0
 20 19  1  0
 34 77  1  6
 12 13  1  6
 12 34  1  0
 19 53  1  1
 10  9  1  0
 18 17  1  0
 16 17  1  0
  9  7  1  0
 14 15  2  0
 25 62  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  1
 22 57  1  0
 22 58  1  0
 29 69  1  1
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 16 51  1  6
 18 52  1  6
  9 46  1  0
  9 47  1  0
  5 44  1  0
  5 45  1  0
  4 42  1  0
  4 43  1  0
 35 78  1  0
 35 79  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 33 74  1  0
 33 75  1  0
 33 76  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
M  END


  Mrv1652306212100503D          

 79 85  0  0  0  0            999 V2000
   -1.8569    5.8345    0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0224    4.9326    0.5175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5651    5.5041   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1296    4.9584    1.6040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2282    3.8961    1.4269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6552    2.4973    1.2183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0872    1.8517    2.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    2.4504    3.5603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6410    0.3924    2.3737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7851    0.1798    1.0876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3679    0.7459    1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484    0.9932   -0.1088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8742    0.6350   -0.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6130    1.5143    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8158    1.4402    0.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020    0.6410   -1.4647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4919    0.6963   -1.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873   -0.6181   -1.6786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6482   -1.4981   -0.5186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1805   -2.9523   -0.9350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3148   -3.7431   -1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066   -2.8225   -1.9397 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7546   -4.1284   -2.1962 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2533   -4.7690   -0.9050 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9390   -5.9787   -1.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381   -5.0025    0.1576 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8461   -5.4204    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -6.1841   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329   -3.6456    0.3721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7014   -3.6776    1.4849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1764   -2.2684    1.8678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6743   -1.3983    0.6759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0619   -1.9815    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6247    2.5009    0.0932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4862    3.4844    0.3287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4244    5.4828    1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    5.8491    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912    6.8668    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061    5.4531   -1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500    6.5563   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4512    4.9726   -1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6663    4.8160    2.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991    5.9499    1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8629    4.1741    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8859    3.9128    2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464   -0.2189    2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0681    0.1297    3.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190    1.5350    2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027    0.0003    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412    1.1594    0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271    0.9839   -2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591   -1.1046   -2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -1.0414   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999   -3.0899   -2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9397   -4.4470   -2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9136   -4.3317   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -2.4331   -2.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304   -2.0892   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386   -4.8349   -2.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136   -3.9278   -2.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -4.0998   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478   -6.5339   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306   -5.7283    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -4.5988    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -6.2713    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332   -7.1358   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267   -6.2744    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636   -6.1088   -1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431   -2.9608    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -4.1260    2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -4.3058    1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9715   -2.3629    2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436   -1.7910    2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781   -3.0719    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8475   -1.6984    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790   -1.6726   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1231    2.8595   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795    3.4462   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    3.2321    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  1  0  0  0
 34  6  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 19 32  1  0  0  0  0
 26 29  1  0  0  0  0
 20 22  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  2  1  0  0  0  0
  2 35  1  0  0  0  0
 24 25  1  0  0  0  0
 20 29  1  0  0  0  0
 20 21  1  6  0  0  0
 32 33  1  6  0  0  0
 19 18  1  0  0  0  0
 26 27  1  1  0  0  0
 32 10  1  0  0  0  0
 26 28  1  0  0  0  0
 35 34  1  0  0  0  0
 12 16  1  0  0  0  0
 10 11  1  1  0  0  0
 16 18  1  0  0  0  0
 12 10  1  0  0  0  0
  6 14  1  0  0  0  0
 14 13  1  0  0  0  0
 23 24  1  0  0  0  0
  7  8  2  0  0  0  0
 23 22  1  0  0  0  0
  2  1  1  1  0  0  0
 24 26  1  0  0  0  0
  2  3  1  0  0  0  0
 20 19  1  0  0  0  0
 34 77  1  6  0  0  0
 12 13  1  6  0  0  0
 12 34  1  0  0  0  0
 19 53  1  1  0  0  0
 10  9  1  0  0  0  0
 18 17  1  0  0  0  0
 16 17  1  0  0  0  0
  9  7  1  0  0  0  0
 14 15  2  0  0  0  0
 25 62  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  1  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 29 69  1  1  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 16 51  1  6  0  0  0
 18 52  1  6  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040770

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])[C@]2([H])O[C@]2([H])[C@@]24OC(=O)[C@]5(C(=O)C([H])([H])[C@@]32C([H])([H])[H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]45[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O5/c1-24(2)12-13-29-17(14-24)30(35-23(29)33)22-20(34-22)21-26(5)10-9-18(31)25(3,4)16(26)8-11-27(21,6)28(30,7)15-19(29)32/h16-18,20-22,31H,8-15H2,1-7H3/t16-,17+,18-,20-,21+,22-,26-,27+,28-,29+,30+/m0/s1

> <INCHI_KEY>
YMWQXOAYHQWFJM-OPKFNMMSSA-N

> <FORMULA>
C30H44O5

> <MOLECULAR_WEIGHT>
484.677

> <EXACT_MASS>
484.318874517

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
54.60659430100293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,5R,6S,9S,11R,14R,15S,18R,23R)-9-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.0^{1,15}.0^{2,4}.0^{5,14}.0^{6,11}.0^{18,23}]pentacosane-17,25-dione

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
5.006104731333333

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.489432515715908

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.414069244794938

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8349456317230827

> <JCHEM_POLAR_SURFACE_AREA>
76.13000000000001

> <JCHEM_REFRACTIVITY>
130.56250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5R,6S,9S,11R,14R,15S,18R,23R)-9-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.0^{1,15}.0^{2,4}.0^{5,14}.0^{6,11}.0^{18,23}]pentacosane-17,25-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 85  0  0  0  0  0  0  0  0999 V2000
   -1.8569    5.8345    0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0224    4.9326    0.5175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5651    5.5041   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1296    4.9584    1.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2282    3.8961    1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6552    2.4973    1.2183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0872    1.8517    2.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    2.4504    3.5603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6410    0.3924    2.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851    0.1798    1.0876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3679    0.7459    1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484    0.9932   -0.1088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8742    0.6350   -0.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6130    1.5143    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8158    1.4402    0.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020    0.6410   -1.4647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4919    0.6963   -1.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873   -0.6181   -1.6786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6482   -1.4981   -0.5186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1805   -2.9523   -0.9350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3148   -3.7431   -1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066   -2.8225   -1.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4190    1.5350    2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027    0.0003    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412    1.1594    0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271    0.9839   -2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591   -1.1046   -2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -1.0414   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999   -3.0899   -2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9397   -4.4470   -2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9136   -4.3317   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -2.4331   -2.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6136   -3.9278   -2.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3478   -6.5339   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4471   -4.5988    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -6.2713    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332   -7.1358   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267   -6.2744    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636   -6.1088   -1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431   -2.9608    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -4.1260    2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -4.3058    1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9715   -2.3629    2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436   -1.7910    2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781   -3.0719    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8475   -1.6984    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790   -1.6726   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1231    2.8595   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795    3.4462   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    3.2321    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  1
 34  6  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
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  7  8  2  0
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  2  1  1  1
 24 26  1  0
  2  3  1  0
 20 19  1  0
 34 77  1  6
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 10  9  1  0
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  9  7  1  0
 14 15  2  0
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  9 47  1  0
  5 44  1  0
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 11 48  1  0
 11 49  1  0
 11 50  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.857   5.835   0.970  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.022   4.933   0.518  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.565   5.504  -0.808  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.130   4.958   1.604  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.228   3.896   1.427  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.655   2.497   1.218  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.087   1.852   2.491  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.993   2.450   3.560  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.641   0.392   2.374  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.785   0.180   1.088  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.368   0.746   1.444  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.448   0.993  -0.109  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.874   0.635  -0.153  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.613   1.514   0.605  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.816   1.440   0.770  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.902   0.641  -1.465  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.492   0.696  -1.650  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.087  -0.618  -1.679  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.648  -1.498  -0.519  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.181  -2.952  -0.935  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.315  -3.743  -1.630  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.007  -2.822  -1.940  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.755  -4.128  -2.196  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.253  -4.769  -0.905  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.939  -5.979  -1.224  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.138  -5.003   0.158  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.846  -5.420   1.476  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.776  -6.184  -0.225  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.633  -3.646   0.372  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.701  -3.678   1.485  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.176  -2.268   1.868  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.674  -1.398   0.676  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.062  -1.982   0.274  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.625   2.501   0.093  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.486   3.484   0.329  0.00  0.00           C+0
HETATM   36  H   UNK     0      -1.424   5.483   1.914  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.056   5.849   0.223  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.191   6.867   1.124  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.806   5.453  -1.596  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.850   6.556  -0.692  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.451   4.973  -1.165  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.666   4.816   2.588  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.599   5.950   1.638  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.863   4.174   0.576  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.886   3.913   2.305  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.546  -0.219   2.395  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.068   0.130   3.271  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.419   1.535   2.200  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.703   0.000   1.882  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.841   1.159   0.583  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.527   0.984  -2.281  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.159  -1.105  -2.640  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.718  -1.041  -0.155  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.000  -3.090  -2.178  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.940  -4.447  -2.377  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.914  -4.332  -0.934  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.344  -2.433  -2.903  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.730  -2.089  -1.559  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.139  -4.835  -2.763  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.614  -3.928  -2.850  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.010  -4.100  -0.474  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.348  -6.534  -1.760  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.131  -5.728   2.245  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.447  -4.599   1.882  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.519  -6.271   1.318  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.233  -7.136  -0.174  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.627  -6.274   0.458  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.164  -6.109  -1.241  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.143  -2.961   0.755  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.292  -4.126   2.396  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.551  -4.306   1.207  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.971  -2.363   2.619  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.344  -1.791   2.389  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.078  -3.072   0.275  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.848  -1.698   0.979  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.379  -1.673  -0.725  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.123   2.860  -0.823  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.780   3.446  -0.509  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.925   3.232   1.228  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    4   35    1    3                                             
CONECT    3    2   39   40   41                                             
CONECT    4    5    2   42   43                                             
CONECT    5    6    4   44   45                                             
CONECT    6    7   34    5   14                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9   10    7   46   47                                             
CONECT   10   32   11   12    9                                             
CONECT   11   10   48   49   50                                             
CONECT   12   16   10   13   34                                             
CONECT   13   14   12                                                       
CONECT   14    6   13   15                                                  
CONECT   15   14                                                            
CONECT   16   12   18   17   51                                             
CONECT   17   18   16                                                       
CONECT   18   19   16   17   52                                             
CONECT   19   32   18   20   53                                             
CONECT   20   22   29   21   19                                             
CONECT   21   20   54   55   56                                             
CONECT   22   20   23   57   58                                             
CONECT   23   24   22   59   60                                             
CONECT   24   25   23   26   61                                             
CONECT   25   24   62                                                       
CONECT   26   29   27   28   24                                             
CONECT   27   26   63   64   65                                             
CONECT   28   26   66   67   68                                             
CONECT   29   30   26   20   69                                             
CONECT   30   29   31   70   71                                             
CONECT   31   30   32   72   73                                             
CONECT   32   31   19   33   10                                             
CONECT   33   32   74   75   76                                             
CONECT   34    6   35   77   12                                             
CONECT   35    2   34   78   79                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   16                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   33                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  170    0
END

RDKit          3D

79 85  0  0  0  0  0  0  0  0999 V2000
   -1.8569    5.8345    0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0224    4.9326    0.5175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5651    5.5041   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1296    4.9584    1.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2282    3.8961    1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6552    2.4973    1.2183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0872    1.8517    2.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    2.4504    3.5603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6410    0.3924    2.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851    0.1798    1.0876 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
3b,13b-Dihydroxy-16-oxo-11a,12a-epoxyoleana-28-Oate g-lactone	Generator
3b,13b-Dihydroxy-16-oxo-11a,12a-epoxyoleana-28-Oic acid g-lactone	Generator
3beta,13beta-Dihydroxy-16-oxo-11alpha,12alpha-epoxyoleana-28-Oate gamma-lactone	Generator
3Β,13β-dihydroxy-16-oxo-11α,12α-epoxyoleana-28-Oate γ-lactone	Generator
3Β,13β-dihydroxy-16-oxo-11α,12α-epoxyoleana-28-Oic acid γ-lactone	Generator

Chemical Formula

C₃₀H₄₄O₅

Average Mass

484.6770 Da

Monoisotopic Mass

484.31887 Da

IUPAC Name

(1S,2S,4S,5R,6S,9S,11R,14R,15S,18R,23R)-9-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.0^{1,15}.0^{2,4}.0^{5,14}.0^{6,11}.0^{18,23}]pentacosane-17,25-dione

Traditional Name

(1S,2S,4S,5R,6S,9S,11R,14R,15S,18R,23R)-9-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.0^{1,15}.0^{2,4}.0^{5,14}.0^{6,11}.0^{18,23}]pentacosane-17,25-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])[C@]2([H])O[C@]2([H])[C@@]24OC(=O)[C@]5(C(=O)C([H])([H])[C@@]32C([H])([H])[H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]45[H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H44O5/c1-24(2)12-13-29-17(14-24)30(35-23(29)33)22-20(34-22)21-26(5)10-9-18(31)25(3,4)16(26)8-11-27(21,6)28(30,7)15-19(29)32/h16-18,20-22,31H,8-15H2,1-7H3/t16-,17+,18-,20-,21+,22-,26-,27+,28-,29+,30+/m0/s1

InChI Key

YMWQXOAYHQWFJM-OPKFNMMSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Nannoglottis carpesioides	JEOL database	Xue, C.-B., et al, Phytochem. 72, 1804 (2011)

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	4.75	ALOGPS
logP	5.01	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	17.41	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.13 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	130.56 m³·mol⁻¹	ChemAxon
Polarizability	54.61 Å³	ChemAxon
Number of Rings	7	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

54589588

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xue, C.-B., et al. (2011). Xue, C.-B., et al, Phytochem. 72, 1804 (2011). Phytochem..

Showing NP-Card for 3beta-hydroxy-16-oxo-11alpha,12alpha-epoxyolean-28,13beta-olide (NP0040770)

MOL for NP0040770 (3beta-hydroxy-16-oxo-11alpha,12alpha-epoxyolean-28,13beta-olide)

3D MOL for NP0040770 (3beta-hydroxy-16-oxo-11alpha,12alpha-epoxyolean-28,13beta-olide)

3D SDF for NP0040770 (3beta-hydroxy-16-oxo-11alpha,12alpha-epoxyolean-28,13beta-olide)

3D-SDF for NP0040770 (3beta-hydroxy-16-oxo-11alpha,12alpha-epoxyolean-28,13beta-olide)

PDB for NP0040770 (3beta-hydroxy-16-oxo-11alpha,12alpha-epoxyolean-28,13beta-olide)

3D PDB for NP0040770 (3beta-hydroxy-16-oxo-11alpha,12alpha-epoxyolean-28,13beta-olide)

SMILES for NP0040770 (3beta-hydroxy-16-oxo-11alpha,12alpha-epoxyolean-28,13beta-olide)

INCHI for NP0040770 (3beta-hydroxy-16-oxo-11alpha,12alpha-epoxyolean-28,13beta-olide)

Structure for NP0040770 (3beta-hydroxy-16-oxo-11alpha,12alpha-epoxyolean-28,13beta-olide)

3D Structure for NP0040770 (3beta-hydroxy-16-oxo-11alpha,12alpha-epoxyolean-28,13beta-olide)