NP-MRD: Showing NP-Card for roridin A (NP0033631)

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Record Information

Version

2.0

Created at

2021-06-20 17:35:52 UTC

Updated at

2024-09-03 04:15:10 UTC

NP-MRD ID

NP0033631

Natural Product DOI

https://doi.org/10.57994/0172

Secondary Accession Numbers

None

Natural Product Identification

Common Name

roridin A

Provided By

JEOL Database JEOL Logo

Description

14729-29-4 Belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain. roridin A is found in Hypocreaceae, Myrothecium roridum and Myrothecium verrucaria. roridin A was first documented in 2008 (Steinmetz, W. E., et al.). Based on a literature review very few articles have been published on 14729-29-4.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119353D          

 78 82  0  0  0  0            999 V2000
    4.9872   -1.0640    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -1.0371   -0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073    0.0756   -0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138    0.1577   -1.8149 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3721    0.9802   -2.9059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828    1.0889   -4.0186 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0699    1.4772   -3.5736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6679    0.1274   -3.3953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3424    0.0001   -2.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751    0.8399   -1.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999    1.8114   -2.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827    0.3142   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588    1.0659    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834    2.4984    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440    3.1987    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279    2.7430    1.4345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0289    2.9392    0.4792 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1853    4.3761    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743    2.5115    1.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434    1.3425    1.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787    1.1191    3.1400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7650   -0.3746    3.3912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4662   -1.1702    3.6556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8300   -2.5716    4.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406   -1.2635    2.4896 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0631    2.1081   -2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6480    4.7426   -0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8000    1.5324    3.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232    1.6302    3.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970   -0.4711    4.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230   -0.8253    2.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493   -0.6598    4.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209   -3.1352    3.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -2.5026    5.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705   -3.1504    4.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211   -1.9812    2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684   -0.1548    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611   -1.8559   -1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1647   -1.7117   -3.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0250   -0.3085   -6.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 20  1  0  0  0  0
 25 26  1  0  0  0  0
 21 20  1  0  0  0  0
  8  7  1  0  0  0  0
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 34 35  1  6  0  0  0
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 23 24  1  0  0  0  0
 27 29  1  0  0  0  0
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  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
 31  4  1  0  0  0  0
 23 22  1  0  0  0  0
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 13 12  2  0  0  0  0
 12 10  1  0  0  0  0
 15 16  1  0  0  0  0
 10  9  1  0  0  0  0
 31 32  1  6  0  0  0
  4  3  1  0  0  0  0
  3  2  2  0  0  0  0
  2 33  1  0  0  0  0
 33 32  1  0  0  0  0
 25 27  1  0  0  0  0
  2  1  1  0  0  0  0
 30 31  1  0  0  0  0
  9  8  1  0  0  0  0
  4 43  1  1  0  0  0
  8 34  1  0  0  0  0
 36 38  1  6  0  0  0
 22 21  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 27 28  2  0  0  0  0
 16 17  1  0  0  0  0
 23 25  1  0  0  0  0
 17 19  1  0  0  0  0
 10 11  2  0  0  0  0
 17 18  1  0  0  0  0
  6  7  1  0  0  0  0
 25 66  1  1  0  0  0
 13 49  1  0  0  0  0
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 23 62  1  1  0  0  0
 14 50  1  0  0  0  0
 15 51  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 16 52  1  1  0  0  0
 21 58  1  0  0  0  0
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  8 47  1  6  0  0  0
 26 67  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
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  6 44  1  6  0  0  0
  3 42  1  0  0  0  0
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  1 39  1  0  0  0  0
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 17 53  1  6  0  0  0
 19 57  1  0  0  0  0
 18 54  1  0  0  0  0
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 18 56  1  0  0  0  0
M  END

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
    4.9872   -1.0640    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -1.0371   -0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073    0.0756   -0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138    0.1577   -1.8149 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3721    0.9802   -2.9059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828    1.0889   -4.0186 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0699    1.4772   -3.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679    0.1274   -3.3953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3424    0.0001   -2.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751    0.8399   -1.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999    1.8114   -2.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827    0.3142   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588    1.0659    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834    2.4984    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440    3.1987    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279    2.7430    1.4345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0289    2.9392    0.4792 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1853    4.3761    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743    2.5115    1.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434    1.3425    1.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7650   -0.3746    3.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662   -1.1702    3.6556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8300   -2.5716    4.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406   -1.2635    2.4896 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.0279   -1.7912    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5255   -2.3240   -1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376   -0.9994   -3.5879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2028   -2.2882   -4.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -0.2766   -4.5876 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1581   -0.8668   -5.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8622   -0.3081   -5.9518 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.8103    1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9110   -1.3199   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1390   -0.0966    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    1.0054   -0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.7078   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5232    1.6302    3.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3230   -0.8253    2.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4209   -3.1352    3.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -2.5026    5.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705   -3.1504    4.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211   -1.9812    2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684   -0.1548    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611   -1.8559   -1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043   -3.0361   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -3.1327   -2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1647   -1.7117   -3.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573   -2.7657   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037   -3.0400   -0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471   -3.0402   -4.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -2.7312   -3.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864   -2.1008   -5.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -1.9411   -5.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -0.3085   -6.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 20  1  0
 25 26  1  0
 21 20  1  0
  8  7  1  0
 15 14  2  0
 34 35  1  6
 31 34  1  0
 14 13  1  0
 23 24  1  0
 27 29  1  0
 34 36  1  0
 36  6  1  0
  6  5  1  0
  5  4  1  0
 31  4  1  0
 23 22  1  0
 29 30  1  0
 13 12  2  0
 12 10  1  0
 15 16  1  0
 10  9  1  0
 31 32  1  6
  4  3  1  0
  3  2  2  0
  2 33  1  0
 33 32  1  0
 25 27  1  0
  2  1  1  0
 30 31  1  0
  9  8  1  0
  4 43  1  1
  8 34  1  0
 36 38  1  6
 22 21  1  0
 36 37  1  0
 37 38  1  0
 27 28  2  0
 16 17  1  0
 23 25  1  0
 17 19  1  0
 10 11  2  0
 17 18  1  0
  6  7  1  0
 25 66  1  1
 13 49  1  0
 12 48  1  0
 23 62  1  1
 14 50  1  0
 15 51  1  0
 22 60  1  0
 22 61  1  0
 16 52  1  1
 21 58  1  0
 21 59  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 30 68  1  0
 30 69  1  0
  8 47  1  6
 26 67  1  0
  7 45  1  0
  7 46  1  0
 35 74  1  0
 35 75  1  0
 35 76  1  0
  6 44  1  6
  3 42  1  0
 33 72  1  0
 33 73  1  0
 32 70  1  0
 32 71  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 37 77  1  0
 37 78  1  0
 17 53  1  6
 19 57  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
M  END


  Mrv1652306202119353D          

 78 82  0  0  0  0            999 V2000
    4.9872   -1.0640    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -1.0371   -0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073    0.0756   -0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138    0.1577   -1.8149 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3721    0.9802   -2.9059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828    1.0889   -4.0186 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0699    1.4772   -3.5736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6679    0.1274   -3.3953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3424    0.0001   -2.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751    0.8399   -1.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999    1.8114   -2.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827    0.3142   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588    1.0659    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834    2.4984    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440    3.1987    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279    2.7430    1.4345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0289    2.9392    0.4792 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1853    4.3761    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743    2.5115    1.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434    1.3425    1.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787    1.1191    3.1400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7650   -0.3746    3.3912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4662   -1.1702    3.6556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8300   -2.5716    4.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406   -1.2635    2.4896 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2152   -0.0106    2.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279   -1.7912    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494   -2.4454    1.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581   -1.4882    0.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136   -1.9556   -1.1525 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3374   -1.2307   -2.2773 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5736   -2.1421   -2.5934 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5255   -2.3240   -1.4007 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4376   -0.9994   -3.5879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2028   -2.2882   -4.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -0.2766   -4.5876 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1581   -0.8668   -5.6890 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8622   -0.3081   -5.9518 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.8103    1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9110   -1.3199   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1390   -0.0966    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    1.0054   -0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.7078   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026    1.8116   -4.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631    2.1081   -2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244    2.0326   -4.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169    0.0324   -4.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366   -0.7673   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037    0.5673    1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664    3.0355    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586    4.2829    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352    3.3250    2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496    2.2950   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012    4.4550   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480    4.7426   -0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140    5.0401    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    1.7012    1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.5324    3.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232    1.6302    3.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970   -0.4711    4.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230   -0.8253    2.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493   -0.6598    4.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209   -3.1352    3.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -2.5026    5.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705   -3.1504    4.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211   -1.9812    2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684   -0.1548    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611   -1.8559   -1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043   -3.0361   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -3.1327   -2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1647   -1.7117   -3.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573   -2.7657   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037   -3.0400   -0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471   -3.0402   -4.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -2.7312   -3.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864   -2.1008   -5.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -1.9411   -5.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -0.3085   -6.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 20  1  0  0  0  0
 25 26  1  0  0  0  0
 21 20  1  0  0  0  0
  8  7  1  0  0  0  0
 15 14  2  0  0  0  0
 34 35  1  6  0  0  0
 31 34  1  0  0  0  0
 14 13  1  0  0  0  0
 23 24  1  0  0  0  0
 27 29  1  0  0  0  0
 34 36  1  0  0  0  0
 36  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
 31  4  1  0  0  0  0
 23 22  1  0  0  0  0
 29 30  1  0  0  0  0
 13 12  2  0  0  0  0
 12 10  1  0  0  0  0
 15 16  1  0  0  0  0
 10  9  1  0  0  0  0
 31 32  1  6  0  0  0
  4  3  1  0  0  0  0
  3  2  2  0  0  0  0
  2 33  1  0  0  0  0
 33 32  1  0  0  0  0
 25 27  1  0  0  0  0
  2  1  1  0  0  0  0
 30 31  1  0  0  0  0
  9  8  1  0  0  0  0
  4 43  1  1  0  0  0
  8 34  1  0  0  0  0
 36 38  1  6  0  0  0
 22 21  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 27 28  2  0  0  0  0
 16 17  1  0  0  0  0
 23 25  1  0  0  0  0
 17 19  1  0  0  0  0
 10 11  2  0  0  0  0
 17 18  1  0  0  0  0
  6  7  1  0  0  0  0
 25 66  1  1  0  0  0
 13 49  1  0  0  0  0
 12 48  1  0  0  0  0
 23 62  1  1  0  0  0
 14 50  1  0  0  0  0
 15 51  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 16 52  1  1  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
  8 47  1  6  0  0  0
 26 67  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
  6 44  1  6  0  0  0
  3 42  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 17 53  1  6  0  0  0
 19 57  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033631

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])OC([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=O)OC([H])([H])[C@]23C([H])([H])C([H])([H])C(=C([H])[C@@]2([H])O[C@]2([H])C([H])([H])[C@]([H])(OC(=O)\C([H])=C(\[H])/C(/[H])=C1/[H])[C@@]3(C([H])([H])[H])[C@@]21OC1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O9/c1-17-9-11-28-15-35-26(33)25(32)18(2)10-12-34-20(19(3)30)7-5-6-8-24(31)38-21-14-23(37-22(28)13-17)29(16-36-29)27(21,28)4/h5-8,13,18-23,25,30,32H,9-12,14-16H2,1-4H3/b7-5-,8-6-/t18-,19-,20-,21+,22-,23-,25+,27-,28-,29+/m1/s1

> <INCHI_KEY>
NSFWWJIQIKBZMJ-JMUUPMFVSA-N

> <FORMULA>
C29H40O9

> <MOLECULAR_WEIGHT>
532.63

> <EXACT_MASS>
532.267232868

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.11273596769831

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2S,3'R,8'R,12'S,13'R,17'R,18'Z,20'Z,24'S,25'S)-12'-hydroxy-17'-[(1R)-1-hydroxyethyl]-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0^{3,8}.0^{8,25}]heptacosane]-4',18',20'-triene-11',22'-dione

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.284845258999999

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.456350248358898

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.473109505245144

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0385982661644153

> <JCHEM_POLAR_SURFACE_AREA>
124.05000000000003

> <JCHEM_REFRACTIVITY>
139.0097

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2S,3'R,8'R,12'S,13'R,17'R,18'Z,20'Z,24'S,25'S)-12'-hydroxy-17'-[(1R)-1-hydroxyethyl]-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0^{3,8}.0^{8,25}]heptacosane]-4',18',20'-triene-11',22'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
    4.9872   -1.0640    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -1.0371   -0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073    0.0756   -0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138    0.1577   -1.8149 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3721    0.9802   -2.9059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828    1.0889   -4.0186 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0699    1.4772   -3.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679    0.1274   -3.3953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3424    0.0001   -2.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751    0.8399   -1.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999    1.8114   -2.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827    0.3142   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588    1.0659    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834    2.4984    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440    3.1987    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279    2.7430    1.4345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0289    2.9392    0.4792 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1853    4.3761    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743    2.5115    1.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434    1.3425    1.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787    1.1191    3.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650   -0.3746    3.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662   -1.1702    3.6556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8300   -2.5716    4.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406   -1.2635    2.4896 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2152   -0.0106    2.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279   -1.7912    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494   -2.4454    1.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581   -1.4882    0.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136   -1.9556   -1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374   -1.2307   -2.2773 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5736   -2.1421   -2.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5255   -2.3240   -1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376   -0.9994   -3.5879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2028   -2.2882   -4.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -0.2766   -4.5876 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1581   -0.8668   -5.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8622   -0.3081   -5.9518 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.8103    1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9110   -1.3199   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1390   -0.0966    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    1.0054   -0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.7078   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026    1.8116   -4.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631    2.1081   -2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244    2.0326   -4.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169    0.0324   -4.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366   -0.7673   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037    0.5673    1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664    3.0355    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586    4.2829    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352    3.3250    2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496    2.2950   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012    4.4550   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480    4.7426   -0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140    5.0401    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    1.7012    1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.5324    3.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232    1.6302    3.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970   -0.4711    4.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230   -0.8253    2.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493   -0.6598    4.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209   -3.1352    3.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -2.5026    5.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705   -3.1504    4.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211   -1.9812    2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684   -0.1548    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611   -1.8559   -1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043   -3.0361   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -3.1327   -2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1647   -1.7117   -3.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573   -2.7657   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037   -3.0400   -0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471   -3.0402   -4.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -2.7312   -3.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864   -2.1008   -5.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -1.9411   -5.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -0.3085   -6.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 20  1  0
 25 26  1  0
 21 20  1  0
  8  7  1  0
 15 14  2  0
 34 35  1  6
 31 34  1  0
 14 13  1  0
 23 24  1  0
 27 29  1  0
 34 36  1  0
 36  6  1  0
  6  5  1  0
  5  4  1  0
 31  4  1  0
 23 22  1  0
 29 30  1  0
 13 12  2  0
 12 10  1  0
 15 16  1  0
 10  9  1  0
 31 32  1  6
  4  3  1  0
  3  2  2  0
  2 33  1  0
 33 32  1  0
 25 27  1  0
  2  1  1  0
 30 31  1  0
  9  8  1  0
  4 43  1  1
  8 34  1  0
 36 38  1  6
 22 21  1  0
 36 37  1  0
 37 38  1  0
 27 28  2  0
 16 17  1  0
 23 25  1  0
 17 19  1  0
 10 11  2  0
 17 18  1  0
  6  7  1  0
 25 66  1  1
 13 49  1  0
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 23 62  1  1
 14 50  1  0
 15 51  1  0
 22 60  1  0
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 16 52  1  1
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 21 59  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 30 68  1  0
 30 69  1  0
  8 47  1  6
 26 67  1  0
  7 45  1  0
  7 46  1  0
 35 74  1  0
 35 75  1  0
 35 76  1  0
  6 44  1  6
  3 42  1  0
 33 72  1  0
 33 73  1  0
 32 70  1  0
 32 71  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 37 77  1  0
 37 78  1  0
 17 53  1  6
 19 57  1  0
 18 54  1  0
 18 55  1  0
 18 56  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       4.987  -1.064   0.272  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.830  -1.037  -0.683  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.107   0.076  -0.899  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.914   0.158  -1.815  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.372   0.980  -2.906  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.483   1.089  -4.019  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.070   1.477  -3.574  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.668   0.127  -3.395  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.342   0.000  -2.143  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.375   0.840  -1.893  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.700   1.811  -2.552  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.083   0.314  -0.709  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.659   1.066   0.239  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.583   2.498   0.355  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.544   3.199   0.840  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.228   2.743   1.435  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.029   2.939   0.479  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.185   4.376   0.029  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.174   2.511   1.139  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.243   1.343   1.774  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.579   1.119   3.140  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.765  -0.375   3.391  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.466  -1.170   3.656  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.830  -2.572   4.170  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.541  -1.264   2.490  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.215  -0.011   2.338  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.028  -1.791   1.157  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.049  -2.445   1.006  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.858  -1.488   0.159  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.514  -1.956  -1.153  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.337  -1.231  -2.277  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.574  -2.142  -2.593  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.526  -2.324  -1.401  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.438  -0.999  -3.588  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.203  -2.288  -4.116  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.310  -0.277  -4.588  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.158  -0.867  -5.689  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.862  -0.308  -5.952  0.00  0.00           O+0
HETATM   39  H   UNK     0       4.814  -1.810   1.054  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.911  -1.320  -0.257  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.139  -0.097   0.762  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.366   1.005  -0.395  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.139   0.708  -1.275  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.903   1.812  -4.725  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.063   2.108  -2.682  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.424   2.033  -4.380  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.417   0.032  -4.195  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.137  -0.767  -0.641  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.204   0.567   1.038  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.466   3.035   0.011  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.659   4.283   0.834  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.035   3.325   2.346  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.150   2.295  -0.395  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.101   4.455  -0.568  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.648   4.743  -0.577  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.314   5.040   0.890  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.927   1.701   1.640  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.800   1.532   3.791  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.523   1.630   3.362  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.397  -0.471   4.284  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.323  -0.825   2.563  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.049  -0.660   4.482  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.421  -3.135   3.442  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.419  -2.503   5.091  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.071  -3.150   4.401  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.321  -1.981   2.775  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.868  -0.155   1.622  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.561  -1.856  -1.296  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.704  -3.036  -1.182  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.254  -3.133  -2.936  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.165  -1.712  -3.409  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.457  -2.766  -1.775  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.104  -3.040  -0.686  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.547  -3.040  -4.378  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.886  -2.731  -3.386  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.786  -2.101  -5.025  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.263  -1.941  -5.763  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.025  -0.309  -6.022  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    3   33    1                                                  
CONECT    3    4    2   42                                                  
CONECT    4    5   31    3   43                                             
CONECT    5    6    4                                                       
CONECT    6   36    5    7   44                                             
CONECT    7    8    6   45   46                                             
CONECT    8    7    9   34   47                                             
CONECT    9   10    8                                                       
CONECT   10   12    9   11                                                  
CONECT   11   10                                                            
CONECT   12   13   10   48                                                  
CONECT   13   14   12   49                                                  
CONECT   14   15   13   50                                                  
CONECT   15   14   16   51                                                  
CONECT   16   20   15   17   52                                             
CONECT   17   16   19   18   53                                             
CONECT   18   17   54   55   56                                             
CONECT   19   17   57                                                       
CONECT   20   16   21                                                       
CONECT   21   20   22   58   59                                             
CONECT   22   23   21   60   61                                             
CONECT   23   24   22   25   62                                             
CONECT   24   23   63   64   65                                             
CONECT   25   26   27   23   66                                             
CONECT   26   25   67                                                       
CONECT   27   29   25   28                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   68   69                                             
CONECT   31   34    4   32   30                                             
CONECT   32   31   33   70   71                                             
CONECT   33    2   32   72   73                                             
CONECT   34   35   31   36    8                                             
CONECT   35   34   74   75   76                                             
CONECT   36   34    6   38   37                                             
CONECT   37   36   38   77   78                                             
CONECT   38   36   37                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   35                                                            
CONECT   75   35                                                            
CONECT   76   35                                                            
CONECT   77   37                                                            
CONECT   78   37                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  164    0
END

RDKit          3D

78 82  0  0  0  0  0  0  0  0999 V2000
    4.9872   -1.0640    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -1.0371   -0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073    0.0756   -0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138    0.1577   -1.8149 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3721    0.9802   -2.9059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828    1.0889   -4.0186 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0699    1.4772   -3.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679    0.1274   -3.3953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3424    0.0001   -2.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751    0.8399   -1.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999    1.8114   -2.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827    0.3142   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588    1.0659    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834    2.4984    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440    3.1987    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279    2.7430    1.4345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0289    2.9392    0.4792 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1853    4.3761    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743    2.5115    1.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434    1.3425    1.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787    1.1191    3.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650   -0.3746    3.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662   -1.1702    3.6556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8300   -2.5716    4.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406   -1.2635    2.4896 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2152   -0.0106    2.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279   -1.7912    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494   -2.4454    1.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581   -1.4882    0.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136   -1.9556   -1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374   -1.2307   -2.2773 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5736   -2.1421   -2.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5255   -2.3240   -1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376   -0.9994   -3.5879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2028   -2.2882   -4.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -0.2766   -4.5876 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1581   -0.8668   -5.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8622   -0.3081   -5.9518 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.8103    1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9110   -1.3199   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1390   -0.0966    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    1.0054   -0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.7078   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026    1.8116   -4.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631    2.1081   -2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244    2.0326   -4.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169    0.0324   -4.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366   -0.7673   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037    0.5673    1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664    3.0355    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586    4.2829    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352    3.3250    2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496    2.2950   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012    4.4550   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480    4.7426   -0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140    5.0401    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    1.7012    1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.5324    3.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232    1.6302    3.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970   -0.4711    4.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230   -0.8253    2.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493   -0.6598    4.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209   -3.1352    3.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -2.5026    5.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705   -3.1504    4.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211   -1.9812    2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684   -0.1548    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611   -1.8559   -1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043   -3.0361   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -3.1327   -2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1647   -1.7117   -3.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573   -2.7657   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037   -3.0400   -0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471   -3.0402   -4.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -2.7312   -3.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864   -2.1008   -5.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -1.9411   -5.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -0.3085   -6.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 20  1  0
 25 26  1  0
 21 20  1  0
  8  7  1  0
 15 14  2  0
 34 35  1  6
 31 34  1  0
 14 13  1  0
 23 24  1  0
 27 29  1  0
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  6  5  1  0
  5  4  1  0
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  2  1  1  0
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 23 25  1  0
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 10 11  2  0
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  6  7  1  0
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  1 39  1  0
  1 40  1  0
  1 41  1  0
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 17 53  1  6
 19 57  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₀O₉

Average Mass

532.6300 Da

Monoisotopic Mass

532.26723 Da

IUPAC Name

(1'R,2S,3'R,8'R,12'S,13'R,17'R,18'Z,20'Z,24'S,25'S)-12'-hydroxy-17'-[(1R)-1-hydroxyethyl]-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0^{3,8}.0^{8,25}]heptacosane]-4',18',20'-triene-11',22'-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])OC([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=O)OC([H])([H])[C@]23C([H])([H])C([H])([H])C(=C([H])[C@@]2([H])O[C@]2([H])C([H])([H])[C@]([H])(OC(=O)\C([H])=C(\[H])/C(/[H])=C1/[H])[C@@]3(C([H])([H])[H])[C@@]21OC1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H40O9/c1-17-9-11-28-15-35-26(33)25(32)18(2)10-12-34-20(19(3)30)7-5-6-8-24(31)38-21-14-23(37-22(28)13-17)29(16-36-29)27(21,28)4/h5-8,13,18-23,25,30,32H,9-12,14-16H2,1-4H3/b7-5-,8-6-/t18-,19-,20-,21+,22-,23-,25+,27-,28-,29+/m1/s1

InChI Key

NSFWWJIQIKBZMJ-JMUUPMFVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)	nvminh@krict.re.kr	Not Available	Not Available	2022-12-22	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, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hypocreaceae	JEOL database	Steinmetz, W. E., et al, J. Nat. Prod. 71, 589 (2008)
Myrothecium roridum	Fungi	KNApSAcK
Myrothecium verrucaria	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Trichothecenes

Alternative Parents

Substituents

Trichothecene skeleton
Macrolide
Oxepane
Dicarboxylic acid or derivatives
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
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	3.26	ALOGPS
logP	2.28	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.47	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	124.05 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	139.01 m³·mol⁻¹	ChemAxon
Polarizability	55.11 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78433811

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

77906374

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Steinmetz, W. E., et al. (2008). Steinmetz, W. E., et al, J. Nat. Prod. 71, 589 (2008) . J. Nat. Prod..
DOI: 10.1038/s41429-022-00541-7
PMID: 35869365

Showing NP-Card for roridin A (NP0033631)

MOL for NP0033631 (roridin A)

3D MOL for NP0033631 (roridin A)

3D SDF for NP0033631 (roridin A)

3D-SDF for NP0033631 (roridin A)

PDB for NP0033631 (roridin A)

3D PDB for NP0033631 (roridin A)

SMILES for NP0033631 (roridin A)

INCHI for NP0033631 (roridin A)

Structure for NP0033631 (roridin A)

3D Structure for NP0033631 (roridin A)