NP-MRD: Showing NP-Card for klysimplexin C (NP0038537)

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Record Information

Version

2.0

Created at

2021-06-20 21:12:12 UTC

Updated at

2021-06-30 00:11:22 UTC

NP-MRD ID

NP0038537

Secondary Accession Numbers

None

Natural Product Identification

Common Name

klysimplexin C

Provided By

JEOL Database JEOL Logo

Description

Klysimplexin C belongs to the class of organic compounds known as eunicellane and asbestinane diterpenoids. These are diterpenoids with a structure based on either the eunicellane (5,14-cyclocembrane) or the asbestinane skeleton. klysimplexin C is found in Klyxum simplex. klysimplexin C was first documented in 2009 (Chen, B.-W., et al.). Based on a literature review very few articles have been published on Klysimplexin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123123D          

 75 77  0  0  0  0            999 V2000
   -1.8604   -3.2441    1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570   -2.8827    2.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798   -1.6620    3.3276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1350   -0.4587    2.8837 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2003   -0.9347    2.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746   -0.4635    1.3725 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7525    0.7202    1.0001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5856    0.2676    1.6127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6327    1.3940    1.7629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8835    1.0042    2.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319    1.8868    0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426    1.1129   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178    1.8839   -1.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091   -0.0358   -0.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    2.6206    2.4474 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2176    3.1348    1.7008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7169    4.2563    2.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138    2.0572    1.5878 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5783    2.5343    0.7846 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4746    3.4808    1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585    3.1661   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782   -1.6115    0.2923 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8240   -1.1041   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.7469   -0.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -2.5732   -1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998   -3.3219   -1.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264   -2.4100   -2.0437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1178   -1.1632   -2.9157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3200   -1.2873   -4.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600   -2.9465    0.9240 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2351   -4.0062    1.3695 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3960   -3.7218    2.6220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0392   -4.9956    3.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0292   -1.3765    3.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564   -1.9610    4.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677    0.2417    3.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6583    0.8675    3.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544    1.7792    2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350    0.0787    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750    2.1557   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026    2.7770   -1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947    1.2608   -2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480    2.4076    3.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449    3.4370    2.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0775    3.4878    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475    4.9608    2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1994    1.6564    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394    3.6079    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    3.0773    2.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378    4.4771    1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    4.1353   -0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214    2.5181   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    3.3376   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613   -0.2118   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -1.8443   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776   -0.8643   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539   -2.3575   -1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699   -3.3131   -2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1691   -0.9870   -3.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657   -0.2847   -2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -0.3933   -4.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -2.1546   -4.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7507   -1.3903   -4.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833   -3.4580    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514   -2.7374    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171   -4.9175    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889   -4.2991    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   -3.3079    3.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280   -4.8153    3.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  6 39  1  1  0  0  0
  5  4  1  0  0  0  0
 16 17  1  0  0  0  0
  4  8  1  0  0  0  0
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  8  9  1  0  0  0  0
  2  1  2  3  0  0  0
  6 22  1  0  0  0  0
 22 24  1  6  0  0  0
  8  7  1  0  0  0  0
  7 40  1  6  0  0  0
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  9 11  1  6  0  0  0
 30 31  1  0  0  0  0
  8 41  1  6  0  0  0
 15 16  1  0  0  0  0
  4 38  1  1  0  0  0
 31 32  1  0  0  0  0
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 15  9  1  0  0  0  0
 19 21  1  0  0  0  0
 32  2  1  0  0  0  0
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 16 18  1  0  0  0  0
 25 26  2  0  0  0  0
  2  3  1  0  0  0  0
 25 27  1  0  0  0  0
  4  3  1  0  0  0  0
 27 28  1  0  0  0  0
 18  7  1  0  0  0  0
 28 29  1  0  0  0  0
 32 33  1  0  0  0  0
 11 12  1  0  0  0  0
  7  6  1  0  0  0  0
 12 13  1  0  0  0  0
 22 23  1  0  0  0  0
 12 14  2  0  0  0  0
 15 48  1  0  0  0  0
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 16 50  1  6  0  0  0
 18 52  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
 32 74  1  1  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
 33 75  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 17 51  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
 19 53  1  6  0  0  0
 20 54  1  0  0  0  0
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 27 63  1  0  0  0  0
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 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
M  END

     RDKit          3D

 75 77  0  0  0  0  0  0  0  0999 V2000
   -1.8604   -3.2441    1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570   -2.8827    2.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798   -1.6620    3.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -0.4587    2.8837 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2003   -0.9347    2.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746   -0.4635    1.3725 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7525    0.7202    1.0001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5856    0.2676    1.6127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6327    1.3940    1.7629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8835    1.0042    2.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319    1.8868    0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426    1.1129   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178    1.8839   -1.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091   -0.0358   -0.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    2.6206    2.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176    3.1348    1.7008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7169    4.2563    2.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138    2.0572    1.5878 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5783    2.5343    0.7846 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4746    3.4808    1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585    3.1661   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782   -1.6115    0.2923 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5004   -1.7469   -0.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -2.5732   -1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8833   -3.4580    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514   -2.7374    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171   -4.9175    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889   -4.2991    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   -3.3079    3.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280   -4.8153    3.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  6 39  1  1
  5  4  1  0
 16 17  1  0
  4  8  1  0
  9 10  1  0
  8  9  1  0
  2  1  2  3
  6 22  1  0
 22 24  1  6
  8  7  1  0
  7 40  1  6
 22 30  1  0
 18 19  1  0
  9 11  1  6
 30 31  1  0
  8 41  1  6
 15 16  1  0
  4 38  1  1
 31 32  1  0
 19 20  1  0
 15  9  1  0
 19 21  1  0
 32  2  1  0
 24 25  1  0
 16 18  1  0
 25 26  2  0
  2  3  1  0
 25 27  1  0
  4  3  1  0
 27 28  1  0
 18  7  1  0
 28 29  1  0
 32 33  1  0
 11 12  1  0
  7  6  1  0
 12 13  1  0
 22 23  1  0
 12 14  2  0
 15 48  1  0
 15 49  1  0
 16 50  1  6
 18 52  1  1
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  1
  3 36  1  0
  3 37  1  0
 33 75  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 17 51  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
  1 34  1  0
  1 35  1  0
 19 53  1  6
 20 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
M  END


  Mrv1652306202123123D          

 75 77  0  0  0  0            999 V2000
   -1.8604   -3.2441    1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570   -2.8827    2.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798   -1.6620    3.3276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1350   -0.4587    2.8837 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2003   -0.9347    2.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746   -0.4635    1.3725 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7525    0.7202    1.0001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5856    0.2676    1.6127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6327    1.3940    1.7629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8835    1.0042    2.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319    1.8868    0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426    1.1129   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178    1.8839   -1.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091   -0.0358   -0.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    2.6206    2.4474 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2176    3.1348    1.7008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7169    4.2563    2.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138    2.0572    1.5878 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5783    2.5343    0.7846 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4746    3.4808    1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585    3.1661   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782   -1.6115    0.2923 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8240   -1.1041   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.7469   -0.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -2.5732   -1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998   -3.3219   -1.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264   -2.4100   -2.0437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1178   -1.1632   -2.9157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3200   -1.2873   -4.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600   -2.9465    0.9240 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2351   -4.0062    1.3695 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3960   -3.7218    2.6220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0392   -4.9956    3.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   -4.1502    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632   -2.6486    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292   -1.3765    3.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564   -1.9610    4.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677    0.2417    3.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -0.1300    1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466    0.8336   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081   -0.4788    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583    0.8675    3.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544    1.7792    2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350    0.0787    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750    2.1557   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026    2.7770   -1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947    1.2608   -2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480    2.4076    3.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449    3.4370    2.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0775    3.4878    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475    4.9608    2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619    1.8499    2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    1.6564    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394    3.6079    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    3.0773    2.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378    4.4771    1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    4.1353   -0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214    2.5181   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    3.3376   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613   -0.2118   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -1.8443   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776   -0.8643   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539   -2.3575   -1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699   -3.3131   -2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1691   -0.9870   -3.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657   -0.2847   -2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -0.3933   -4.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -2.1546   -4.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7507   -1.3903   -4.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833   -3.4580    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514   -2.7374    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171   -4.9175    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889   -4.2991    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   -3.3079    3.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280   -4.8153    3.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  6 39  1  1  0  0  0
  5  4  1  0  0  0  0
 16 17  1  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
  2  1  2  3  0  0  0
  6 22  1  0  0  0  0
 22 24  1  6  0  0  0
  8  7  1  0  0  0  0
  7 40  1  6  0  0  0
 22 30  1  0  0  0  0
 18 19  1  0  0  0  0
  9 11  1  6  0  0  0
 30 31  1  0  0  0  0
  8 41  1  6  0  0  0
 15 16  1  0  0  0  0
  4 38  1  1  0  0  0
 31 32  1  0  0  0  0
 19 20  1  0  0  0  0
 15  9  1  0  0  0  0
 19 21  1  0  0  0  0
 32  2  1  0  0  0  0
 24 25  1  0  0  0  0
 16 18  1  0  0  0  0
 25 26  2  0  0  0  0
  2  3  1  0  0  0  0
 25 27  1  0  0  0  0
  4  3  1  0  0  0  0
 27 28  1  0  0  0  0
 18  7  1  0  0  0  0
 28 29  1  0  0  0  0
 32 33  1  0  0  0  0
 11 12  1  0  0  0  0
  7  6  1  0  0  0  0
 12 13  1  0  0  0  0
 22 23  1  0  0  0  0
 12 14  2  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  6  0  0  0
 18 52  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
 32 74  1  1  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
 33 75  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 17 51  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
 19 53  1  6  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038537

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O7/c1-8-9-20(30)33-25(6)11-10-17(28)15(4)12-19-23-22(24(25)31-19)21(14(2)3)18(29)13-26(23,7)32-16(5)27/h14,17-19,21-24,28-29H,4,8-13H2,1-3,5-7H3/t17-,18+,19+,21-,22+,23+,24+,25+,26+/m0/s1

> <INCHI_KEY>
WMCSKYPKBWCVNE-XWJYJYPBSA-N

> <FORMULA>
C26H42O7

> <MOLECULAR_WEIGHT>
466.615

> <EXACT_MASS>
466.293053692

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
50.1825435092531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3R,5R,6R,7R,8R,9R,12S)-3-(acetyloxy)-5,12-dihydroxy-3,9-dimethyl-13-methylidene-6-(propan-2-yl)-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-9-yl butanoate

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.503363783666665

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.042893042473864

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.415808597782835

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8713639045297636

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
123.01009999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,5R,6R,7R,8R,9R,12S)-3-(acetyloxy)-5,12-dihydroxy-6-isopropyl-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-9-yl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 77  0  0  0  0  0  0  0  0999 V2000
   -1.8604   -3.2441    1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570   -2.8827    2.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798   -1.6620    3.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -0.4587    2.8837 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2003   -0.9347    2.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746   -0.4635    1.3725 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7525    0.7202    1.0001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5856    0.2676    1.6127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6327    1.3940    1.7629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8835    1.0042    2.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319    1.8868    0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426    1.1129   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178    1.8839   -1.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091   -0.0358   -0.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    2.6206    2.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176    3.1348    1.7008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7169    4.2563    2.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138    2.0572    1.5878 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5783    2.5343    0.7846 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4746    3.4808    1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585    3.1661   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782   -1.6115    0.2923 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8240   -1.1041   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.7469   -0.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -2.5732   -1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998   -3.3219   -1.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264   -2.4100   -2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178   -1.1632   -2.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -1.2873   -4.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600   -2.9465    0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351   -4.0062    1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960   -3.7218    2.6220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0392   -4.9956    3.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   -4.1502    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632   -2.6486    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292   -1.3765    3.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564   -1.9610    4.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677    0.2417    3.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -0.1300    1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466    0.8336   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081   -0.4788    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583    0.8675    3.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544    1.7792    2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350    0.0787    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750    2.1557   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026    2.7770   -1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947    1.2608   -2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480    2.4076    3.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449    3.4370    2.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0775    3.4878    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475    4.9608    2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619    1.8499    2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    1.6564    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394    3.6079    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    3.0773    2.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7616    4.1353   -0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214    2.5181   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    3.3376   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613   -0.2118   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -1.8443   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776   -0.8643   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539   -2.3575   -1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699   -3.3131   -2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1691   -0.9870   -3.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657   -0.2847   -2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -0.3933   -4.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -2.1546   -4.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7507   -1.3903   -4.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833   -3.4580    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514   -2.7374    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171   -4.9175    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0413   -3.3079    3.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280   -4.8153    3.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  6 39  1  1
  5  4  1  0
 16 17  1  0
  4  8  1  0
  9 10  1  0
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  2  1  2  3
  6 22  1  0
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 31 32  1  0
 19 20  1  0
 15  9  1  0
 19 21  1  0
 32  2  1  0
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 18  7  1  0
 28 29  1  0
 32 33  1  0
 11 12  1  0
  7  6  1  0
 12 13  1  0
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 30 70  1  0
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 13 45  1  0
 13 46  1  0
 13 47  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      -1.860  -3.244   1.616  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.857  -2.883   2.436  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.980  -1.662   3.328  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.135  -0.459   2.884  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.200  -0.935   2.644  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.675  -0.464   1.373  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.753   0.720   1.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.586   0.268   1.613  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.633   1.394   1.763  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.884   1.004   2.564  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.032   1.887   0.444  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.743   1.113  -0.419  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.018   1.884  -1.674  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.109  -0.036  -0.226  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.010   2.621   2.447  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.218   3.135   1.701  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.717   4.256   2.425  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.314   2.057   1.588  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.578   2.534   0.785  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.475   3.481   1.592  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.259   3.166  -0.574  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.778  -1.611   0.292  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.824  -1.104  -0.736  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.500  -1.747  -0.381  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.349  -2.573  -1.450  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.200  -3.322  -1.908  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.026  -2.410  -2.044  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.118  -1.163  -2.916  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.320  -1.287  -4.206  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.260  -2.946   0.924  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.235  -4.006   1.369  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.396  -3.722   2.622  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.039  -4.996   3.127  0.00  0.00           O+0
HETATM   34  H   UNK     0      -1.799  -4.150   1.020  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.763  -2.649   1.515  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.029  -1.377   3.441  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.656  -1.961   4.334  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.068   0.242   3.723  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.695  -0.130   1.587  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.647   0.834  -0.083  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.008  -0.479   0.936  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.658   0.868   3.627  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.654   1.779   2.479  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.335   0.079   2.196  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.075   2.156  -2.155  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.603   2.777  -1.440  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.595   1.261  -2.363  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.748   2.408   3.492  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.745   3.437   2.491  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.078   3.488   0.707  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.048   4.961   2.381  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.662   1.850   2.611  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.199   1.656   0.576  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.439   3.608   1.088  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.676   3.077   2.589  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.038   4.477   1.700  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.762   4.135  -0.466  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.621   2.518  -1.182  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.182   3.338  -1.139  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.461  -0.212  -1.258  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.041  -1.844  -1.512  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.778  -0.864  -0.253  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.754  -2.357  -1.227  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.270  -3.313  -2.615  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.169  -0.987  -3.171  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.766  -0.285  -2.363  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.460  -0.393  -4.822  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.647  -2.155  -4.788  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.751  -1.390  -4.004  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.883  -3.458   0.177  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.951  -2.737   1.751  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.817  -4.918   1.574  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.589  -4.299   0.536  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.041  -3.308   3.404  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.728  -4.815   3.788  0.00  0.00           H+0
CONECT    1    2   34   35                                                  
CONECT    2    1   32    3                                                  
CONECT    3    2    4   36   37                                             
CONECT    4    5    8   38    3                                             
CONECT    5    6    4                                                       
CONECT    6    5   39   22    7                                             
CONECT    7    8   40   18    6                                             
CONECT    8    4    9    7   41                                             
CONECT    9   10    8   11   15                                             
CONECT   10    9   42   43   44                                             
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   45   46   47                                             
CONECT   14   12                                                            
CONECT   15   16    9   48   49                                             
CONECT   16   17   15   18   50                                             
CONECT   17   16   51                                                       
CONECT   18   19   16    7   52                                             
CONECT   19   18   20   21   53                                             
CONECT   20   19   54   55   56                                             
CONECT   21   19   57   58   59                                             
CONECT   22    6   24   30   23                                             
CONECT   23   22   60   61   62                                             
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   63   64                                             
CONECT   28   27   29   65   66                                             
CONECT   29   28   67   68   69                                             
CONECT   30   22   31   70   71                                             
CONECT   31   30   32   72   73                                             
CONECT   32   31    2   33   74                                             
CONECT   33   32   75                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   13                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   20                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  154    0
END

RDKit          3D

75 77  0  0  0  0  0  0  0  0999 V2000
   -1.8604   -3.2441    1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570   -2.8827    2.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798   -1.6620    3.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -0.4587    2.8837 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2003   -0.9347    2.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746   -0.4635    1.3725 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7525    0.7202    1.0001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5856    0.2676    1.6127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6327    1.3940    1.7629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8835    1.0042    2.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319    1.8868    0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426    1.1129   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178    1.8839   -1.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091   -0.0358   -0.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    2.6206    2.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176    3.1348    1.7008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7169    4.2563    2.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138    2.0572    1.5878 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5783    2.5343    0.7846 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4746    3.4808    1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585    3.1661   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782   -1.6115    0.2923 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8240   -1.1041   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.7469   -0.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -2.5732   -1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998   -3.3219   -1.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264   -2.4100   -2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178   -1.1632   -2.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -1.2873   -4.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600   -2.9465    0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351   -4.0062    1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960   -3.7218    2.6220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0392   -4.9956    3.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   -4.1502    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632   -2.6486    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292   -1.3765    3.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564   -1.9610    4.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677    0.2417    3.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -0.1300    1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466    0.8336   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081   -0.4788    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583    0.8675    3.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544    1.7792    2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350    0.0787    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750    2.1557   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026    2.7770   -1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947    1.2608   -2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480    2.4076    3.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449    3.4370    2.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0775    3.4878    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475    4.9608    2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619    1.8499    2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    1.6564    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394    3.6079    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    3.0773    2.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378    4.4771    1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    4.1353   -0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214    2.5181   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    3.3376   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613   -0.2118   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -1.8443   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776   -0.8643   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539   -2.3575   -1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699   -3.3131   -2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1691   -0.9870   -3.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657   -0.2847   -2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -0.3933   -4.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -2.1546   -4.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7507   -1.3903   -4.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833   -3.4580    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514   -2.7374    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171   -4.9175    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889   -4.2991    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   -3.3079    3.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280   -4.8153    3.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  6 39  1  1
  5  4  1  0
 16 17  1  0
  4  8  1  0
  9 10  1  0
  8  9  1  0
  2  1  2  3
  6 22  1  0
 22 24  1  6
  8  7  1  0
  7 40  1  6
 22 30  1  0
 18 19  1  0
  9 11  1  6
 30 31  1  0
  8 41  1  6
 15 16  1  0
  4 38  1  1
 31 32  1  0
 19 20  1  0
 15  9  1  0
 19 21  1  0
 32  2  1  0
 24 25  1  0
 16 18  1  0
 25 26  2  0
  2  3  1  0
 25 27  1  0
  4  3  1  0
 27 28  1  0
 18  7  1  0
 28 29  1  0
 32 33  1  0
 11 12  1  0
  7  6  1  0
 12 13  1  0
 22 23  1  0
 12 14  2  0
 15 48  1  0
 15 49  1  0
 16 50  1  6
 18 52  1  1
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  1
  3 36  1  0
  3 37  1  0
 33 75  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 17 51  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
  1 34  1  0
  1 35  1  0
 19 53  1  6
 20 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₆H₄₂O₇

Average Mass

466.6150 Da

Monoisotopic Mass

466.29305 Da

IUPAC Name

(1R,2S,3R,5R,6R,7R,8R,9R,12S)-3-(acetyloxy)-5,12-dihydroxy-3,9-dimethyl-13-methylidene-6-(propan-2-yl)-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-9-yl butanoate

Traditional Name

(1R,2S,3R,5R,6R,7R,8R,9R,12S)-3-(acetyloxy)-5,12-dihydroxy-6-isopropyl-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-9-yl butanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C26H42O7/c1-8-9-20(30)33-25(6)11-10-17(28)15(4)12-19-23-22(24(25)31-19)21(14(2)3)18(29)13-26(23,7)32-16(5)27/h14,17-19,21-24,28-29H,4,8-13H2,1-3,5-7H3/t17-,18+,19+,21-,22+,23+,24+,25+,26+/m0/s1

InChI Key

WMCSKYPKBWCVNE-XWJYJYPBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Klyxum simplex	JEOL database	Chen, B.-W., et al, Tetrahedron 65, 7016 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eunicellane and asbestinane diterpenoids. These are diterpenoids with a structure based on either the eunicellane (5,14-cyclocembrane) or the asbestinane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Eunicellane and asbestinane diterpenoids

Alternative Parents

Substituents

Eunicellane-type diterpenoid
Cladiellane diterpenoid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.94	ALOGPS
logP	2.5	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	14.42	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	123.01 m³·mol⁻¹	ChemAxon
Polarizability	50.18 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

27024239

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44243659

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen, B.-W., et al. (2009). Chen, B.-W., et al, Tetrahedron 65, 7016 (2009). Tetrahedron.

Showing NP-Card for klysimplexin C (NP0038537)

MOL for NP0038537 (klysimplexin C)

3D MOL for NP0038537 (klysimplexin C)

3D SDF for NP0038537 (klysimplexin C)

3D-SDF for NP0038537 (klysimplexin C)

PDB for NP0038537 (klysimplexin C)

3D PDB for NP0038537 (klysimplexin C)

SMILES for NP0038537 (klysimplexin C)

INCHI for NP0038537 (klysimplexin C)

Structure for NP0038537 (klysimplexin C)

3D Structure for NP0038537 (klysimplexin C)