NP-MRD: Showing NP-Card for 3alpha,20beta,21beta-trihydroxyserrat-14-en-24-oic acid (NP0039381)

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Record Information

Version

2.0

Created at

2021-06-20 21:49:47 UTC

Updated at

2021-06-30 00:12:41 UTC

NP-MRD ID

NP0039381

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3alpha,20beta,21beta-trihydroxyserrat-14-en-24-oic acid

Provided By

JEOL Database JEOL Logo

Description

3alpha,20beta,21beta-trihydroxyserrat-14-en-24-oic acid is found in Diphasiastrum complanatum. 3alpha,20beta,21beta-trihydroxyserrat-14-en-24-oic acid was first documented in 2008 (Yan, J. et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123493D          

 83 87  0  0  0  0            999 V2000
    0.8662   -5.2340   -4.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310   -3.8595   -4.9330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9398   -4.1612   -5.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859   -2.9952   -5.6763 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5260   -2.9942   -4.9510 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414   -1.5355   -5.8737 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9226   -0.8136   -6.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316   -0.8602   -4.5349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5329   -1.6114   -3.6915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9136   -1.3309   -4.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -1.0304   -2.2121 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6990   -1.0481   -1.4107 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8180   -0.0211   -0.2751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4344    0.5261    0.4754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4677   -0.5752    0.9439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8093   -1.7787    1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453    0.0143    1.9000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0201    0.9362    2.9863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2848    2.1197    2.3456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0036    1.6174    1.5897 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0647    1.0496    2.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332    2.8452    0.8649 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8606    4.0605    1.7631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4170    4.5167    2.4638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2932    5.0228    1.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069    3.3801    3.2730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4874    3.9012    3.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996    3.1491    4.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409    3.8189    4.9471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7402    2.1300    5.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092   -1.0985   -0.2728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5989   -1.8307   -1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601   -3.1255   -1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587   -3.9055   -2.7759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1892   -3.1410   -3.5945 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3032   -5.6974   -5.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -5.9336   -4.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -5.1415   -3.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888   -4.8153   -5.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492   -3.2681   -6.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5755   -4.6837   -6.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5206   -3.4336   -6.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0085   -2.1963   -5.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -1.4697   -6.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055   -1.1368   -7.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    0.1751   -4.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -0.7588   -3.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181   -1.9628   -3.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975   -1.4569   -5.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156   -0.2897   -4.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578    0.0078   -2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5673   -0.8831   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740   -2.0474   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379    0.8357   -0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228   -0.4528    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855    1.1203   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810   -1.5101    2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -2.5622    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184   -2.2415    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127   -0.7986    2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838    0.5833    1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827    1.2766    3.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844    0.3763    3.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581    2.4779    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306    0.1585    3.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    1.7683    3.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920    0.7954    2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    3.1474    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029    2.5785    0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461    3.8467    2.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    4.8770    1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682    5.3673    3.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    5.6778    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    4.8838    4.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942    4.0019    2.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462    3.2440    4.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1388    2.1294    6.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350   -0.2516   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128   -1.7413    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5788   -3.6676   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884   -4.2185   -3.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -4.8191   -2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -3.1853   -2.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  1  0  0  0
 20 21  1  1  0  0  0
 23 22  1  0  0  0  0
 15 16  1  1  0  0  0
 24 26  1  0  0  0  0
 11 32  1  0  0  0  0
 26 19  1  0  0  0  0
 20 22  1  0  0  0  0
 20 19  1  0  0  0  0
 11  9  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  9 35  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
 17 15  1  0  0  0  0
 14 15  1  0  0  0  0
  9  8  1  0  0  0  0
 35  2  1  0  0  0  0
 26 27  1  0  0  0  0
  2  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  8  1  0  0  0  0
 14 56  1  6  0  0  0
  6  7  1  0  0  0  0
 28 30  1  0  0  0  0
 14 13  1  0  0  0  0
  4  5  1  0  0  0  0
 35 83  1  1  0  0  0
  2  1  1  1  0  0  0
 11 12  1  0  0  0  0
  2  3  1  0  0  0  0
 12 13  1  0  0  0  0
  9 10  1  6  0  0  0
 20 14  1  0  0  0  0
 15 31  1  0  0  0  0
 32 31  1  0  0  0  0
 23 24  1  0  0  0  0
 28 29  2  0  0  0  0
 25 73  1  0  0  0  0
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 24 72  1  1  0  0  0
 22 68  1  0  0  0  0
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 19 64  1  6  0  0  0
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 12 52  1  0  0  0  0
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 16 57  1  0  0  0  0
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 11 51  1  6  0  0  0
 33 80  1  0  0  0  0
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  4 42  1  6  0  0  0
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 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
M  END

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
    0.8662   -5.2340   -4.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310   -3.8595   -4.9330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9398   -4.1612   -5.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859   -2.9952   -5.6763 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5260   -2.9942   -4.9510 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414   -1.5355   -5.8737 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9226   -0.8136   -6.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316   -0.8602   -4.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329   -1.6114   -3.6915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9136   -1.3309   -4.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -1.0304   -2.2121 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6990   -1.0481   -1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180   -0.0211   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    0.5261    0.4754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4677   -0.5752    0.9439 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.0036    1.6174    1.5897 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0647    1.0496    2.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332    2.8452    0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4170    4.5167    2.4638 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.4874    3.9012    3.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996    3.1491    4.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409    3.8189    4.9471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7402    2.1300    5.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5989   -1.8307   -1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5508   -2.5622    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184   -2.2415    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127   -0.7986    2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838    0.5833    1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827    1.2766    3.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844    0.3763    3.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581    2.4779    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306    0.1585    3.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    1.7683    3.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920    0.7954    2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    3.1474    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029    2.5785    0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461    3.8467    2.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    4.8770    1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682    5.3673    3.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    5.6778    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    4.8838    4.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942    4.0019    2.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462    3.2440    4.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1388    2.1294    6.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350   -0.2516   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128   -1.7413    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5788   -3.6676   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884   -4.2185   -3.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -4.8191   -2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -3.1853   -2.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0
 26 28  1  1
 20 21  1  1
 23 22  1  0
 15 16  1  1
 24 26  1  0
 11 32  1  0
 26 19  1  0
 20 22  1  0
 20 19  1  0
 11  9  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
  9 35  1  0
 19 18  1  0
 18 17  1  0
 17 15  1  0
 14 15  1  0
  9  8  1  0
 35  2  1  0
 26 27  1  0
  2  4  1  0
  4  6  1  0
  6  8  1  0
 14 56  1  6
  6  7  1  0
 28 30  1  0
 14 13  1  0
  4  5  1  0
 35 83  1  1
  2  1  1  1
 11 12  1  0
  2  3  1  0
 12 13  1  0
  9 10  1  6
 20 14  1  0
 15 31  1  0
 32 31  1  0
 23 24  1  0
 28 29  2  0
 25 73  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  1
 22 68  1  0
 22 69  1  0
 19 64  1  6
 18 62  1  0
 18 63  1  0
 17 60  1  0
 17 61  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 21 65  1  0
 21 66  1  0
 21 67  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
 11 51  1  6
 33 80  1  0
 34 81  1  0
 34 82  1  0
  4 42  1  6
  6 44  1  6
  8 46  1  0
  8 47  1  0
  7 45  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 30 77  1  0
  5 43  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
 10 48  1  0
 10 49  1  0
 10 50  1  0
 31 78  1  0
 31 79  1  0
M  END


  Mrv1652306202123493D          

 83 87  0  0  0  0            999 V2000
    0.8662   -5.2340   -4.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310   -3.8595   -4.9330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9398   -4.1612   -5.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859   -2.9952   -5.6763 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5260   -2.9942   -4.9510 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414   -1.5355   -5.8737 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9226   -0.8136   -6.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316   -0.8602   -4.5349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5329   -1.6114   -3.6915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9136   -1.3309   -4.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -1.0304   -2.2121 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6990   -1.0481   -1.4107 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8180   -0.0211   -0.2751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4344    0.5261    0.4754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4677   -0.5752    0.9439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8093   -1.7787    1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453    0.0143    1.9000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0201    0.9362    2.9863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2848    2.1197    2.3456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0036    1.6174    1.5897 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0647    1.0496    2.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332    2.8452    0.8649 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8606    4.0605    1.7631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4170    4.5167    2.4638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2932    5.0228    1.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069    3.3801    3.2730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4874    3.9012    3.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996    3.1491    4.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409    3.8189    4.9471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7402    2.1300    5.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092   -1.0985   -0.2728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5989   -1.8307   -1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601   -3.1255   -1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587   -3.9055   -2.7759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1892   -3.1410   -3.5945 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3032   -5.6974   -5.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -5.9336   -4.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -5.1415   -3.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888   -4.8153   -5.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492   -3.2681   -6.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5755   -4.6837   -6.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5206   -3.4336   -6.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0085   -2.1963   -5.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -1.4697   -6.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055   -1.1368   -7.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    0.1751   -4.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -0.7588   -3.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181   -1.9628   -3.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975   -1.4569   -5.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156   -0.2897   -4.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578    0.0078   -2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5673   -0.8831   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740   -2.0474   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379    0.8357   -0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228   -0.4528    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855    1.1203   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810   -1.5101    2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -2.5622    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184   -2.2415    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127   -0.7986    2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838    0.5833    1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827    1.2766    3.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844    0.3763    3.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581    2.4779    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306    0.1585    3.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    1.7683    3.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920    0.7954    2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    3.1474    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029    2.5785    0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461    3.8467    2.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    4.8770    1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682    5.3673    3.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    5.6778    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    4.8838    4.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942    4.0019    2.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462    3.2440    4.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1388    2.1294    6.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350   -0.2516   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128   -1.7413    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5788   -3.6676   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884   -4.2185   -3.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -4.8191   -2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -3.1853   -2.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  1  0  0  0
 20 21  1  1  0  0  0
 23 22  1  0  0  0  0
 15 16  1  1  0  0  0
 24 26  1  0  0  0  0
 11 32  1  0  0  0  0
 26 19  1  0  0  0  0
 20 22  1  0  0  0  0
 20 19  1  0  0  0  0
 11  9  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  9 35  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
 17 15  1  0  0  0  0
 14 15  1  0  0  0  0
  9  8  1  0  0  0  0
 35  2  1  0  0  0  0
 26 27  1  0  0  0  0
  2  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  8  1  0  0  0  0
 14 56  1  6  0  0  0
  6  7  1  0  0  0  0
 28 30  1  0  0  0  0
 14 13  1  0  0  0  0
  4  5  1  0  0  0  0
 35 83  1  1  0  0  0
  2  1  1  1  0  0  0
 11 12  1  0  0  0  0
  2  3  1  0  0  0  0
 12 13  1  0  0  0  0
  9 10  1  6  0  0  0
 20 14  1  0  0  0  0
 15 31  1  0  0  0  0
 32 31  1  0  0  0  0
 23 24  1  0  0  0  0
 28 29  2  0  0  0  0
 25 73  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 24 72  1  1  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 19 64  1  6  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 11 51  1  6  0  0  0
 33 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
  4 42  1  6  0  0  0
  6 44  1  6  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  7 45  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 30 77  1  0  0  0  0
  5 43  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
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039381

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])C3=C([H])C([H])([H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-26(2)20-9-7-17-15-27(3)13-11-22-28(4,14-12-23(32)30(22,6)25(34)35)21(27)10-8-18(17)29(20,5)16-19(31)24(26)33/h7,18-24,31-33H,8-16H2,1-6H3,(H,34,35)/t18-,19-,20+,21+,22-,23-,24-,27+,28-,29-,30-/m1/s1

> <INCHI_KEY>
NIXVQLJHKANVPS-OKYTXLHOSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.709

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
56.57927431981259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,7R,8R,11R,12S,15R,16R,18R,19S,21R)-8,18,19-trihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricos-1(23)-ene-7-carboxylic acid

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.433640304333334

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.592844679151735

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3919218162375175

> <JCHEM_PKA_STRONGEST_BASIC>
-3.037545924824782

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
136.6274

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,7R,8R,11R,12S,15R,16R,18R,19S,21R)-8,18,19-trihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricos-1(23)-ene-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
    0.8662   -5.2340   -4.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310   -3.8595   -4.9330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9398   -4.1612   -5.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859   -2.9952   -5.6763 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5260   -2.9942   -4.9510 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414   -1.5355   -5.8737 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9226   -0.8136   -6.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316   -0.8602   -4.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329   -1.6114   -3.6915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9136   -1.3309   -4.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -1.0304   -2.2121 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.8601   -3.1255   -1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5755   -4.6837   -6.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5206   -3.4336   -6.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0085   -2.1963   -5.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -1.4697   -6.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055   -1.1368   -7.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    0.1751   -4.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -0.7588   -3.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181   -1.9628   -3.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975   -1.4569   -5.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156   -0.2897   -4.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578    0.0078   -2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8740   -2.0474   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379    0.8357   -0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228   -0.4528    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855    1.1203   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810   -1.5101    2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -2.5622    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184   -2.2415    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127   -0.7986    2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838    0.5833    1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827    1.2766    3.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844    0.3763    3.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581    2.4779    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306    0.1585    3.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    1.7683    3.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920    0.7954    2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    3.1474    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029    2.5785    0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461    3.8467    2.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    4.8770    1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682    5.3673    3.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    5.6778    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    4.8838    4.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942    4.0019    2.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462    3.2440    4.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1388    2.1294    6.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350   -0.2516   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128   -1.7413    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5788   -3.6676   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884   -4.2185   -3.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -4.8191   -2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -3.1853   -2.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0
 26 28  1  1
 20 21  1  1
 23 22  1  0
 15 16  1  1
 24 26  1  0
 11 32  1  0
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 19 18  1  0
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 17 15  1  0
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  6  8  1  0
 14 56  1  6
  6  7  1  0
 28 30  1  0
 14 13  1  0
  4  5  1  0
 35 83  1  1
  2  1  1  1
 11 12  1  0
  2  3  1  0
 12 13  1  0
  9 10  1  6
 20 14  1  0
 15 31  1  0
 32 31  1  0
 23 24  1  0
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 24 72  1  1
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 16 58  1  0
 16 59  1  0
 11 51  1  6
 33 80  1  0
 34 81  1  0
 34 82  1  0
  4 42  1  6
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  8 47  1  0
  7 45  1  0
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 27 75  1  0
 27 76  1  0
 30 77  1  0
  5 43  1  0
  1 36  1  0
  1 37  1  0
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  3 39  1  0
  3 40  1  0
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 10 48  1  0
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 10 50  1  0
 31 78  1  0
 31 79  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       0.866  -5.234  -4.590  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.231  -3.860  -4.933  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.940  -4.161  -5.892  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.286  -2.995  -5.676  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.526  -2.994  -4.951  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.841  -1.536  -5.874  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.923  -0.814  -6.484  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.532  -0.860  -4.535  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.533  -1.611  -3.692  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.914  -1.331  -4.360  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.614  -1.030  -2.212  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.699  -1.048  -1.411  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.818  -0.021  -0.275  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.434   0.526   0.475  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.468  -0.575   0.944  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.809  -1.779   1.652  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.545   0.014   1.900  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.020   0.936   2.986  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.285   2.120   2.346  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.004   1.617   1.590  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.065   1.050   2.557  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.633   2.845   0.865  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.861   4.061   1.763  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.417   4.517   2.464  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.293   5.023   1.446  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.107   3.380   3.273  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.487   3.901   3.753  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.300   3.149   4.549  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.641   3.819   4.947  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.740   2.130   5.309  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.309  -1.099  -0.273  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.599  -1.831  -1.377  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.860  -3.126  -1.640  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.259  -3.906  -2.776  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.189  -3.141  -3.595  0.00  0.00           C+0
HETATM   36  H   UNK     0       1.303  -5.697  -5.482  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.122  -5.934  -4.194  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.662  -5.141  -3.842  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.689  -4.815  -5.436  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.449  -3.268  -6.249  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.576  -4.684  -6.786  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.521  -3.434  -6.654  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.009  -2.196  -5.247  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.014  -1.470  -6.552  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.006  -1.137  -7.399  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.212   0.175  -4.716  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.478  -0.759  -3.998  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.718  -1.963  -3.975  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.898  -1.457  -5.443  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.216  -0.290  -4.191  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.958   0.008  -2.304  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.567  -0.883  -2.052  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.874  -2.047  -0.989  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.338   0.836  -0.719  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.523  -0.453   0.443  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.986   1.120  -0.270  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.381  -1.510   2.618  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.551  -2.562   1.852  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.018  -2.241   1.059  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.113  -0.799   2.373  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.284   0.583   1.317  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.883   1.277   3.567  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.384   0.376   3.677  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.958   2.478   1.549  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.731   0.159   3.085  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.366   1.768   3.320  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.992   0.795   2.035  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.007   3.147   0.026  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.603   2.579   0.430  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.646   3.847   2.495  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.238   4.877   1.135  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.168   5.367   3.111  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.881   5.678   1.860  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.388   4.884   4.230  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.194   4.002   2.922  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.946   3.244   4.499  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.139   2.129   6.083  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.835  -0.252  -0.738  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.113  -1.741   0.117  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.579  -3.668  -1.028  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.088  -4.218  -3.417  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.817  -4.819  -2.362  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.721  -3.185  -2.977  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2   35    4    1    3                                             
CONECT    3    2   39   40   41                                             
CONECT    4    2    6    5   42                                             
CONECT    5    4   43                                                       
CONECT    6    4    8    7   44                                             
CONECT    7    6   45                                                       
CONECT    8    9    6   46   47                                             
CONECT    9   11   35    8   10                                             
CONECT   10    9   48   49   50                                             
CONECT   11   32    9   12   51                                             
CONECT   12   11   13   52   53                                             
CONECT   13   14   12   54   55                                             
CONECT   14   15   56   13   20                                             
CONECT   15   16   17   14   31                                             
CONECT   16   15   57   58   59                                             
CONECT   17   18   15   60   61                                             
CONECT   18   19   17   62   63                                             
CONECT   19   26   20   18   64                                             
CONECT   20   21   22   19   14                                             
CONECT   21   20   65   66   67                                             
CONECT   22   23   20   68   69                                             
CONECT   23   22   24   70   71                                             
CONECT   24   25   26   23   72                                             
CONECT   25   24   73                                                       
CONECT   26   28   24   19   27                                             
CONECT   27   26   74   75   76                                             
CONECT   28   26   30   29                                                  
CONECT   29   28                                                            
CONECT   30   28   77                                                       
CONECT   31   15   32   78   79                                             
CONECT   32   11   33   31                                                  
CONECT   33   32   34   80                                                  
CONECT   34   33   35   81   82                                             
CONECT   35   34    9    2   83                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  174    0
END

RDKit          3D

83 87  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₅

Average Mass

488.7090 Da

Monoisotopic Mass

488.35017 Da

IUPAC Name

(3S,6R,7R,8R,11R,12S,15R,16R,18R,19S,21R)-8,18,19-trihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricos-1(23)-ene-7-carboxylic acid

Traditional Name

(3S,6R,7R,8R,11R,12S,15R,16R,18R,19S,21R)-8,18,19-trihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricos-1(23)-ene-7-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]1(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])C3=C([H])C([H])([H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]21[H]

InChI Identifier

InChI=1S/C30H48O5/c1-26(2)20-9-7-17-15-27(3)13-11-22-28(4,14-12-23(32)30(22,6)25(34)35)21(27)10-8-18(17)29(20,5)16-19(31)24(26)33/h7,18-24,31-33H,8-16H2,1-6H3,(H,34,35)/t18-,19-,20+,21+,22-,23-,24-,27+,28-,29-,30-/m1/s1

InChI Key

NIXVQLJHKANVPS-OKYTXLHOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Diphasiastrum complanatum	JEOL database	Yan, J. et al, Phytochem. 69, 506 (2008)

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	4.46	ALOGPS
logP	4.43	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.39	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	136.63 m³·mol⁻¹	ChemAxon
Polarizability	56.58 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Yan, J. et al. (2008). Yan, J. et al, Phytochem. 69, 506 (2008). Phytochem..

Showing NP-Card for 3alpha,20beta,21beta-trihydroxyserrat-14-en-24-oic acid (NP0039381)

MOL for NP0039381 (3alpha,20beta,21beta-trihydroxyserrat-14-en-24-oic acid)

3D MOL for NP0039381 (3alpha,20beta,21beta-trihydroxyserrat-14-en-24-oic acid)

3D SDF for NP0039381 (3alpha,20beta,21beta-trihydroxyserrat-14-en-24-oic acid)

3D-SDF for NP0039381 (3alpha,20beta,21beta-trihydroxyserrat-14-en-24-oic acid)

PDB for NP0039381 (3alpha,20beta,21beta-trihydroxyserrat-14-en-24-oic acid)

3D PDB for NP0039381 (3alpha,20beta,21beta-trihydroxyserrat-14-en-24-oic acid)

SMILES for NP0039381 (3alpha,20beta,21beta-trihydroxyserrat-14-en-24-oic acid)

INCHI for NP0039381 (3alpha,20beta,21beta-trihydroxyserrat-14-en-24-oic acid)

Structure for NP0039381 (3alpha,20beta,21beta-trihydroxyserrat-14-en-24-oic acid)

3D Structure for NP0039381 (3alpha,20beta,21beta-trihydroxyserrat-14-en-24-oic acid)