NP-MRD: Showing NP-Card for 12beta-acetoxy-7beta-hydroxy-3,11,15,23-tetraoxo-5alpha-lanosta-8,20-dien+ (NP0039616)

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Record Information

Version

2.0

Created at

2021-06-20 21:59:44 UTC

Updated at

2021-06-30 00:13:03 UTC

NP-MRD ID

NP0039616

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12beta-acetoxy-7beta-hydroxy-3,11,15,23-tetraoxo-5alpha-lanosta-8,20-dien+

Provided By

JEOL Database JEOL Logo

Description

12beta-acetoxy-7beta-hydroxy-3,11,15,23-tetraoxo-5alpha-lanosta-8,20-dien+ is found in Ganoderma lucidum. 12beta-acetoxy-7beta-hydroxy-3,11,15,23-tetraoxo-5alpha-lanosta-8,20-dien+ was first documented in 2010 (Cheng, C.-R., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123593D          

 83 86  0  0  0  0            999 V2000
    0.6818    2.0777   -3.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115    1.8176   -2.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273    2.6857   -1.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018    0.4902   -2.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641    0.0764   -0.8745 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7018   -0.2086   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534    0.3845   -0.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409   -1.2696    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842   -2.0180    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473   -3.2196    2.0301 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5670   -4.3672    1.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854   -3.5446    2.4352 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3180   -2.2679    2.5895 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6531   -2.4793    3.3855 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5702   -3.5910    2.8560 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
    0.6818    2.0777   -3.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115    1.8176   -2.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273    2.6857   -1.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018    0.4902   -2.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641    0.0764   -0.8745 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6534    0.3845   -0.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409   -1.2696    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842   -2.0180    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9693   -0.1914    1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179   -1.9781    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841   -3.0434   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542   -0.1064   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357   -2.4481   -3.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -1.0155   -3.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231   -1.2516   -4.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1543    0.5556   -3.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8607    2.6404   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7788    2.6981   -2.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232    3.3325    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4837    5.0828   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4808    5.2653   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331    5.7150   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209    3.5753   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488   -2.6531   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866   -3.2017   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -1.9714   -2.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0
 21 22  1  6
 14 15  1  6
  9 10  1  0
 23 24  1  1
  8 21  1  0
 14 16  1  0
 21 13  1  0
 10 11  1  0
 13 12  1  0
  6  7  2  0
 12 10  1  0
 13 50  1  1
 13 14  1  0
 40 41  1  6
 14 17  1  0
 29 30  1  0
 20 19  1  0
 29 31  2  0
 19 17  1  0
 31 32  1  0
 28 27  1  0
 32 34  1  0
 17 18  2  0
 34 35  1  0
  5 40  1  0
 35 37  1  0
 28 29  1  0
 37 39  1  0
 21 20  1  0
 37 38  2  0
  6  8  1  0
 35 36  1  0
  6  5  1  0
 25 26  2  0
  9 23  1  0
  5  4  1  0
 40 23  1  0
  4  2  1  0
 23 25  1  0
  2  1  1  0
 25 27  1  0
  2  3  2  0
 28 40  1  0
 32 33  2  0
 20 59  1  0
 20 60  1  0
 12 48  1  0
 12 49  1  0
 10 46  1  1
 19 57  1  0
 19 58  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 28 69  1  1
 27 67  1  0
 27 68  1  0
  5 45  1  1
 15 51  1  0
 15 52  1  0
 15 53  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 11 47  1  0
 41 81  1  0
 41 82  1  0
 41 83  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 34 74  1  0
 34 75  1  0
 35 76  1  1
 39 80  1  0
 36 77  1  0
 36 78  1  0
 36 79  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
M  END


  Mrv1652306202123593D          

 83 86  0  0  0  0            999 V2000
    0.6818    2.0777   -3.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115    1.8176   -2.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273    2.6857   -1.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018    0.4902   -2.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641    0.0764   -0.8745 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7018   -0.2086   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534    0.3845   -0.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409   -1.2696    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842   -2.0180    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473   -3.2196    2.0301 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5670   -4.3672    1.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854   -3.5446    2.4352 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3180   -2.2679    2.5895 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6531   -2.4793    3.3855 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5702   -3.5910    2.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180   -2.8315    4.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447   -1.1648    3.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618   -0.7737    4.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5395   -0.3994    2.1040 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1674   -0.1936    1.4786 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3957   -1.5147    1.1992 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0974   -2.3112    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406   -1.6175    0.7712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9437   -0.5567    1.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352   -2.5892    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775   -3.5291    1.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628   -2.2118   -0.2891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1366   -0.9603   -0.9435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7888   -0.6131   -2.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929   -1.3743   -3.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7534    0.3258   -2.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3633    1.1416   -1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4875    0.6968   -0.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8103    2.5478   -1.6686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9387    3.5723   -0.9359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4661    4.9879   -1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253    3.4937   -1.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095    3.2276   -2.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079    3.7281   -0.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985   -1.1826   -0.7375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0522   -2.3105   -1.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    1.7948   -4.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652    3.1440   -4.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403    1.5170   -4.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471    0.8847   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565   -3.0747    2.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772   -4.4670    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380   -4.1144    3.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473   -4.2320    1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251   -1.5993    3.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -3.7642    3.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362   -3.3441    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0406   -4.5422    2.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2235   -2.8834    5.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239   -3.8031    4.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678   -2.0732    5.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9841    0.5802    2.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2242   -0.9236    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644    0.4464    2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419    0.3768    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395   -2.5347    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927   -3.2587   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095   -1.7464   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797    0.3138    1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001   -0.9953    2.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693   -0.1914    1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179   -1.9781    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841   -3.0434   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542   -0.1064   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357   -2.4481   -3.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -1.0155   -3.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231   -1.2516   -4.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1543    0.5556   -3.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8607    2.6404   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7788    2.6981   -2.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232    3.3325    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4837    5.0828   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4808    5.2653   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331    5.7150   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209    3.5753   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488   -2.6531   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866   -3.2017   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -1.9714   -2.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
 21 22  1  6  0  0  0
 14 15  1  6  0  0  0
  9 10  1  0  0  0  0
 23 24  1  1  0  0  0
  8 21  1  0  0  0  0
 14 16  1  0  0  0  0
 21 13  1  0  0  0  0
 10 11  1  0  0  0  0
 13 12  1  0  0  0  0
  6  7  2  0  0  0  0
 12 10  1  0  0  0  0
 13 50  1  1  0  0  0
 13 14  1  0  0  0  0
 40 41  1  6  0  0  0
 14 17  1  0  0  0  0
 29 30  1  0  0  0  0
 20 19  1  0  0  0  0
 29 31  2  0  0  0  0
 19 17  1  0  0  0  0
 31 32  1  0  0  0  0
 28 27  1  0  0  0  0
 32 34  1  0  0  0  0
 17 18  2  0  0  0  0
 34 35  1  0  0  0  0
  5 40  1  0  0  0  0
 35 37  1  0  0  0  0
 28 29  1  0  0  0  0
 37 39  1  0  0  0  0
 21 20  1  0  0  0  0
 37 38  2  0  0  0  0
  6  8  1  0  0  0  0
 35 36  1  0  0  0  0
  6  5  1  0  0  0  0
 25 26  2  0  0  0  0
  9 23  1  0  0  0  0
  5  4  1  0  0  0  0
 40 23  1  0  0  0  0
  4  2  1  0  0  0  0
 23 25  1  0  0  0  0
  2  1  1  0  0  0  0
 25 27  1  0  0  0  0
  2  3  2  0  0  0  0
 28 40  1  0  0  0  0
 32 33  2  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 10 46  1  1  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 28 69  1  1  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
  5 45  1  1  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 11 47  1  0  0  0  0
 41 81  1  0  0  0  0
 41 82  1  0  0  0  0
 41 83  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 35 76  1  1  0  0  0
 39 80  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039616

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)C(\[H])=C(\C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)[C@]2(C3=C(C(=O)[C@@]([H])(OC(=O)C([H])([H])[H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]3([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h11,16,19-21,27,35H,9-10,12-14H2,1-8H3,(H,39,40)/b15-11-/t16-,19+,20-,21-,27+,30-,31-,32-/m0/s1

> <INCHI_KEY>
DKZXEHHGZYVJLI-AHTWEPFHSA-N

> <FORMULA>
C32H42O9

> <MOLECULAR_WEIGHT>
570.679

> <EXACT_MASS>
570.282882932

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
60.525170615093465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5Z)-6-[(2S,7R,9S,11R,14R,15R,16S)-16-(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxohept-5-enoic acid

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.547042224666667

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.501536994495709

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.127034944757099

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0127184775201616

> <JCHEM_POLAR_SURFACE_AREA>
152.10999999999999

> <JCHEM_REFRACTIVITY>
149.42340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5Z)-6-[(2S,7R,9S,11R,14R,15R,16S)-16-(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxohept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
    0.6818    2.0777   -3.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115    1.8176   -2.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273    2.6857   -1.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018    0.4902   -2.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641    0.0764   -0.8745 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7018   -0.2086   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534    0.3845   -0.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409   -1.2696    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842   -2.0180    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473   -3.2196    2.0301 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5670   -4.3672    1.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9387    3.5723   -0.9359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4661    4.9879   -1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253    3.4937   -1.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0522   -2.3105   -1.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    1.7948   -4.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5403    1.5170   -4.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471    0.8847   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565   -3.0747    2.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772   -4.4670    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380   -4.1144    3.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473   -4.2320    1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251   -1.5993    3.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -3.7642    3.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362   -3.3441    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0406   -4.5422    2.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2235   -2.8834    5.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239   -3.8031    4.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678   -2.0732    5.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9841    0.5802    2.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2242   -0.9236    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644    0.4464    2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419    0.3768    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395   -2.5347    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927   -3.2587   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095   -1.7464   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797    0.3138    1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001   -0.9953    2.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693   -0.1914    1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179   -1.9781    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841   -3.0434   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542   -0.1064   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357   -2.4481   -3.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -1.0155   -3.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231   -1.2516   -4.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1543    0.5556   -3.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8607    2.6404   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7788    2.6981   -2.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232    3.3325    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4837    5.0828   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4808    5.2653   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331    5.7150   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209    3.5753   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488   -2.6531   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866   -3.2017   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -1.9714   -2.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0
 21 22  1  6
 14 15  1  6
  9 10  1  0
 23 24  1  1
  8 21  1  0
 14 16  1  0
 21 13  1  0
 10 11  1  0
 13 12  1  0
  6  7  2  0
 12 10  1  0
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 20 19  1  0
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 34 35  1  0
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  6  8  1  0
 35 36  1  0
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  1 42  1  0
  1 43  1  0
  1 44  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       0.682   2.078  -3.931  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.511   1.818  -2.466  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.527   2.686  -1.599  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.302   0.490  -2.249  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.264   0.076  -0.875  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.702  -0.209  -0.376  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.653   0.385  -0.885  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.941  -1.270   0.701  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.884  -2.018   1.127  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.047  -3.220   2.030  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.567  -4.367   1.340  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.485  -3.545   2.435  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.318  -2.268   2.590  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.653  -2.479   3.385  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.570  -3.591   2.856  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.318  -2.832   4.859  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.445  -1.165   3.397  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.062  -0.774   4.389  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.540  -0.399   2.104  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.167  -0.194   1.479  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.396  -1.515   1.199  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.097  -2.311   0.077  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.541  -1.617   0.771  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.944  -0.557   1.839  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.735  -2.589   0.764  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.878  -3.529   1.540  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.763  -2.212  -0.289  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.137  -0.960  -0.944  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.789  -0.613  -2.279  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.393  -1.374  -3.517  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.753   0.326  -2.415  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.363   1.142  -1.320  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.487   0.697  -0.181  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.810   2.548  -1.669  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.939   3.572  -0.936  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.466   4.988  -1.131  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.525   3.494  -1.462  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.209   3.228  -2.612  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.608   3.728  -0.507  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.599  -1.183  -0.738  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.052  -2.311  -1.678  0.00  0.00           C+0
HETATM   42  H   UNK     0      -0.229   1.795  -4.465  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.865   3.144  -4.090  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.540   1.517  -4.309  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.147   0.885  -0.260  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.457  -3.075   2.943  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.377  -4.467   1.590  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.438  -4.114   3.369  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.947  -4.232   1.717  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.725  -1.599   3.239  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.404  -3.764   3.549  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.036  -3.344   1.902  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.041  -4.542   2.748  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.223  -2.883   5.476  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.824  -3.803   4.951  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.668  -2.073   5.311  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.984   0.580   2.316  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.224  -0.924   1.431  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.564   0.446   2.137  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.342   0.377   0.563  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.139  -2.535   0.297  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.593  -3.259  -0.138  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.109  -1.746  -0.863  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.280   0.314   1.847  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.900  -0.995   2.845  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.969  -0.191   1.727  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.718  -1.978   0.189  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.884  -3.043  -0.989  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.354  -0.106  -0.297  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.336  -2.448  -3.318  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.435  -1.016  -3.901  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.123  -1.252  -4.325  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.154   0.556  -3.400  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.861   2.640  -1.368  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.779   2.698  -2.754  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.923   3.333   0.135  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.484   5.083  -0.739  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.481   5.265  -2.191  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.833   5.715  -0.611  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.721   3.575  -0.926  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.949  -2.653  -1.400  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.687  -3.202  -1.677  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.043  -1.971  -2.711  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   40    6    4   45                                             
CONECT    6    7    8    5                                                  
CONECT    7    6                                                            
CONECT    8    9   21    6                                                  
CONECT    9    8   10   23                                                  
CONECT   10    9   11   12   46                                             
CONECT   11   10   47                                                       
CONECT   12   13   10   48   49                                             
CONECT   13   21   12   50   14                                             
CONECT   14   15   16   13   17                                             
CONECT   15   14   51   52   53                                             
CONECT   16   14   54   55   56                                             
CONECT   17   14   19   18                                                  
CONECT   18   17                                                            
CONECT   19   20   17   57   58                                             
CONECT   20   19   21   59   60                                             
CONECT   21   22    8   13   20                                             
CONECT   22   21   61   62   63                                             
CONECT   23   24    9   40   25                                             
CONECT   24   23   64   65   66                                             
CONECT   25   26   23   27                                                  
CONECT   26   25                                                            
CONECT   27   28   25   67   68                                             
CONECT   28   27   29   40   69                                             
CONECT   29   30   31   28                                                  
CONECT   30   29   70   71   72                                             
CONECT   31   29   32   73                                                  
CONECT   32   31   34   33                                                  
CONECT   33   32                                                            
CONECT   34   32   35   74   75                                             
CONECT   35   34   37   36   76                                             
CONECT   36   35   77   78   79                                             
CONECT   37   35   39   38                                                  
CONECT   38   37                                                            
CONECT   39   37   80                                                       
CONECT   40   41    5   23   28                                             
CONECT   41   40   81   82   83                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    5                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   36                                                            
CONECT   78   36                                                            
CONECT   79   36                                                            
CONECT   80   39                                                            
CONECT   81   41                                                            
CONECT   82   41                                                            
CONECT   83   41                                                            
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
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₂O₉

Average Mass

570.6790 Da

Monoisotopic Mass

570.28288 Da

IUPAC Name

(2S,5Z)-6-[(2S,7R,9S,11R,14R,15R,16S)-16-(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxohept-5-enoic acid

Traditional Name

(2S,5Z)-6-[(2S,7R,9S,11R,14R,15R,16S)-16-(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxohept-5-enoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)C(\[H])=C(\C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)[C@]2(C3=C(C(=O)[C@@]([H])(OC(=O)C([H])([H])[H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]3([H])O[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H42O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h11,16,19-21,27,35H,9-10,12-14H2,1-8H3,(H,39,40)/b15-11-/t16-,19+,20-,21-,27+,30-,31-,32-/m0/s1

InChI Key

DKZXEHHGZYVJLI-AHTWEPFHSA-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
Ganoderma lucidum	JEOL database	Cheng, C.-R., et al, Phytochem. 71, 1579 (2010)

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	3.17	ALOGPS
logP	3.55	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.13	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	152.11 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	149.42 m³·mol⁻¹	ChemAxon
Polarizability	60.53 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	Yes	ChemAxon

External Links

Not Available

References

General References

Cheng, C.-R., et al. (2010). Cheng, C.-R., et al, Phytochem. 71, 1579 (2010). Phytochem..

Showing NP-Card for 12beta-acetoxy-7beta-hydroxy-3,11,15,23-tetraoxo-5alpha-lanosta-8,20-dien+ (NP0039616)

MOL for NP0039616 (12beta-acetoxy-7beta-hydroxy-3,11,15,23-tetraoxo-5alpha-lanosta-8,20-dien+)

3D MOL for NP0039616 (12beta-acetoxy-7beta-hydroxy-3,11,15,23-tetraoxo-5alpha-lanosta-8,20-dien+)

3D SDF for NP0039616 (12beta-acetoxy-7beta-hydroxy-3,11,15,23-tetraoxo-5alpha-lanosta-8,20-dien+)

3D-SDF for NP0039616 (12beta-acetoxy-7beta-hydroxy-3,11,15,23-tetraoxo-5alpha-lanosta-8,20-dien+)

PDB for NP0039616 (12beta-acetoxy-7beta-hydroxy-3,11,15,23-tetraoxo-5alpha-lanosta-8,20-dien+)

3D PDB for NP0039616 (12beta-acetoxy-7beta-hydroxy-3,11,15,23-tetraoxo-5alpha-lanosta-8,20-dien+)

SMILES for NP0039616 (12beta-acetoxy-7beta-hydroxy-3,11,15,23-tetraoxo-5alpha-lanosta-8,20-dien+)

INCHI for NP0039616 (12beta-acetoxy-7beta-hydroxy-3,11,15,23-tetraoxo-5alpha-lanosta-8,20-dien+)

Structure for NP0039616 (12beta-acetoxy-7beta-hydroxy-3,11,15,23-tetraoxo-5alpha-lanosta-8,20-dien+)

3D Structure for NP0039616 (12beta-acetoxy-7beta-hydroxy-3,11,15,23-tetraoxo-5alpha-lanosta-8,20-dien+)