NP-MRD: Showing NP-Card for Colossolactone VIII (NP0007821)

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Record Information

Version

2.0

Created at

2020-12-09 05:19:19 UTC

Updated at

2021-07-15 16:58:38 UTC

NP-MRD ID

NP0007821

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Colossolactone VIII

Provided By

NPAtlas

Description

Colossolactone VIII belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Colossolactone VIII is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Colossolactone VIII is found in Ganoderma. Colossolactone VIII was first documented in 2008 (PMID: 18547117). Based on a literature review very few articles have been published on Colossolactone VIII (PMID: 33520685).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119533D          

 81 85  0  0  0  0            999 V2000
   -0.8117   -5.6326   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951   -4.5062   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4338   -4.6904   -1.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0641   -3.2491   -0.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -2.1784   -0.7280 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0455   -1.8401   -0.0320 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3269   -0.4059   -0.6314 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6303   -0.0225   -0.1270 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8015    0.1069    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    0.8932   -0.8358 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7685    1.0431   -0.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7325    1.9651   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9001    1.7572    0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3667    3.1292   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3661    4.1408   -1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1296    3.2378   -1.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920    2.2471   -1.2009 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3558    2.1037   -2.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593    0.2112   -0.3387 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8108    0.5515    1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764    1.3989   -1.1234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8632    1.7544   -0.8579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7228    0.5799   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717   -0.6050   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -1.6193    0.6807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8446   -1.0797    1.5480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1456   -0.7895    0.8800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1592    0.4676    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1032    1.0357   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2609    1.3545   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5343    1.2171   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1617    0.0787    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3821   -0.0859    0.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4998   -0.8114    1.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1648   -0.6223    1.9944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9930   -1.6577    3.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0484    0.7417    2.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -0.8888   -0.8575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1420   -0.6835   -2.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   -6.3803    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5106   -5.3489    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675   -6.1483   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -2.5905   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0082    3.8379   -2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2907   -0.0817    1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1364    2.2916   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677    1.3052   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781    2.4813   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516    2.2603   -1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667   -2.4314    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   -1.9843    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770   -0.1276    2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342   -1.8426    2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4671   -1.6600    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721    1.9558   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9322    2.2431   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2060    2.0088   -0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8514   -2.6730    2.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5763   -1.6813   -2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 24 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38  5  1  0  0  0  0
 17 10  1  0  0  0  0
 38 19  1  0  0  0  0
 29 23  1  0  0  0  0
 35 27  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  5 43  1  6  0  0  0
  6 44  1  0  0  0  0
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  7 46  1  6  0  0  0
  8 47  1  6  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
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 10 51  1  6  0  0  0
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M  END

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
   -0.8117   -5.6326   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951   -4.5062   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4338   -4.6904   -1.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0641   -3.2491   -0.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3269   -0.4059   -0.6314 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6303   -0.0225   -0.1270 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8015    0.1069    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    0.8932   -0.8358 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7685    1.0431   -0.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7325    1.9651   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9001    1.7572    0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3667    3.1292   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3661    4.1408   -1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4671   -1.6600    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721    1.9558   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9322    2.2431   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2060    2.0088   -0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8514   -2.6730    2.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9769   -1.6706    3.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629   -1.3326    3.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438    1.1826    2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8411    1.4484    2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1955    0.6360    3.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291    0.0332   -2.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -0.5970   -2.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763   -1.6813   -2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
  7 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  1
 35 37  1  0
 24 38  1  0
 38 39  1  6
 38  5  1  0
 17 10  1  0
 38 19  1  0
 29 23  1  0
 35 27  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  6
  6 44  1  0
  6 45  1  0
  7 46  1  6
  8 47  1  6
  9 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  6
 15 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  1
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  6
 29 70  1  0
 30 71  1  0
 31 72  1  0
 36 73  1  0
 36 74  1  0
 36 75  1  0
 37 76  1  0
 37 77  1  0
 37 78  1  0
 39 79  1  0
 39 80  1  0
 39 81  1  0
M  END


  Mrv1652307012119533D          

 81 85  0  0  0  0            999 V2000
   -0.8117   -5.6326   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951   -4.5062   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4338   -4.6904   -1.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0641   -3.2491   -0.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -2.1784   -0.7280 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0455   -1.8401   -0.0320 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3269   -0.4059   -0.6314 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6303   -0.0225   -0.1270 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8015    0.1069    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    0.8932   -0.8358 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7685    1.0431   -0.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7325    1.9651   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9001    1.7572    0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3667    3.1292   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3661    4.1408   -1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1296    3.2378   -1.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920    2.2471   -1.2009 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3558    2.1037   -2.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593    0.2112   -0.3387 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8108    0.5515    1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764    1.3989   -1.1234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8632    1.7544   -0.8579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7228    0.5799   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717   -0.6050   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -1.6193    0.6807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8446   -1.0797    1.5480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1456   -0.7895    0.8800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1592    0.4676    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1032    1.0357   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2609    1.3545   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5343    1.2171   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1617    0.0787    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3821   -0.0859    0.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4998   -0.8114    1.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1648   -0.6223    1.9944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9930   -1.6577    3.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0484    0.7417    2.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -0.8888   -0.8575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1420   -0.6835   -2.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   -6.3803    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5106   -5.3489    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675   -6.1483   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -2.5905   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667   -1.8006    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638   -2.5084   -0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176   -0.6241   -1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219   -1.0511   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015    1.0174    1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538   -0.7865    1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9260    0.2085    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295    0.3702   -1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9253    5.1464   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0082    3.8379   -2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0721    4.2095   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    4.0976   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797    2.6941   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894    2.9947   -2.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680    1.6247    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907   -0.0817    1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497    0.6266    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364    2.2916   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677    1.3052   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781    2.4813   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516    2.2603   -1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667   -2.4314    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   -1.9843    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770   -0.1276    2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342   -1.8426    2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4671   -1.6600    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721    1.9558   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9322    2.2431   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2060    2.0088   -0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8514   -2.6730    2.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9769   -1.6706    3.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629   -1.3326    3.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438    1.1826    2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8411    1.4484    2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1955    0.6360    3.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291    0.0332   -2.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -0.5970   -2.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763   -1.6813   -2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 24 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38  5  1  0  0  0  0
 17 10  1  0  0  0  0
 38 19  1  0  0  0  0
 29 23  1  0  0  0  0
 35 27  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  5 43  1  6  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  6  0  0  0
  8 47  1  6  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 51  1  6  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 56  1  1  0  0  0
 18 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  6  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007821

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])=C(C(=O)O[C@@]1([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2(C3=C(C([H])=C4C([H])=C([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O7/c1-17-14-25(34)28(38-29(17)36)18(2)24-16-26(37-19(3)33)32(7)23-10-9-22-20(8-11-27(35)39-30(22,4)5)15-21(23)12-13-31(24,32)6/h8,11,14-15,18,22,24-26,28,34H,9-10,12-13,16H2,1-7H3/t18-,22+,24+,25+,26+,28-,31+,32+/m0/s1

> <INCHI_KEY>
XNFBOJFRJTXMJL-OZXCYFAESA-N

> <FORMULA>
C32H42O7

> <MOLECULAR_WEIGHT>
538.681

> <EXACT_MASS>
538.293053692

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
59.67243949966781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9R,13R,14R,16R,17R)-16-[(1S)-1-[(2S,3R)-3-hydroxy-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-8,8,13,17-tetramethyl-6-oxo-7-oxatetracyclo[10.7.0.0^{3,9}.0^{13,17}]nonadeca-1(12),2,4-trien-14-yl acetate

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
4.538948783333335

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.719411700923946

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3589293220158662

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
148.65080000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9R,13R,14R,16R,17R)-16-[(1S)-1-[(2S,3R)-3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-6-oxo-7-oxatetracyclo[10.7.0.0^{3,9}.0^{13,17}]nonadeca-1(12),2,4-trien-14-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
   -0.8117   -5.6326   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951   -4.5062   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4338   -4.6904   -1.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0641   -3.2491   -0.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -2.1784   -0.7280 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0455   -1.8401   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269   -0.4059   -0.6314 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6303   -0.0225   -0.1270 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8015    0.1069    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    0.8932   -0.8358 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7685    1.0431   -0.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7325    1.9651   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9001    1.7572    0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3667    3.1292   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3661    4.1408   -1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1296    3.2378   -1.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920    2.2471   -1.2009 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3558    2.1037   -2.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593    0.2112   -0.3387 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8108    0.5515    1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764    1.3989   -1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8632    1.7544   -0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228    0.5799   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717   -0.6050   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -1.6193    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446   -1.0797    1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456   -0.7895    0.8800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1592    0.4676    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1032    1.0357   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2609    1.3545   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5343    1.2171   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1617    0.0787    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3821   -0.0859    0.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4998   -0.8114    1.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1648   -0.6223    1.9944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9930   -1.6577    3.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0484    0.7417    2.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -0.8888   -0.8575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1420   -0.6835   -2.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   -6.3803    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5106   -5.3489    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675   -6.1483   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -2.5905   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667   -1.8006    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638   -2.5084   -0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176   -0.6241   -1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219   -1.0511   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015    1.0174    1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538   -0.7865    1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9260    0.2085    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295    0.3702   -1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9253    5.1464   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0082    3.8379   -2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0721    4.2095   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    4.0976   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797    2.6941   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894    2.9947   -2.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680    1.6247    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907   -0.0817    1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497    0.6266    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364    2.2916   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677    1.3052   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781    2.4813   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516    2.2603   -1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667   -2.4314    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   -1.9843    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770   -0.1276    2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342   -1.8426    2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4671   -1.6600    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721    1.9558   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9322    2.2431   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2060    2.0088   -0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8514   -2.6730    2.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9769   -1.6706    3.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629   -1.3326    3.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438    1.1826    2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8411    1.4484    2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1955    0.6360    3.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291    0.0332   -2.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -0.5970   -2.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763   -1.6813   -2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
  7 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  1
 35 37  1  0
 24 38  1  0
 38 39  1  6
 38  5  1  0
 17 10  1  0
 38 19  1  0
 29 23  1  0
 35 27  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  6
  6 44  1  0
  6 45  1  0
  7 46  1  6
  8 47  1  6
  9 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  6
 15 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  1
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  6
 29 70  1  0
 30 71  1  0
 31 72  1  0
 36 73  1  0
 36 74  1  0
 36 75  1  0
 37 76  1  0
 37 77  1  0
 37 78  1  0
 39 79  1  0
 39 80  1  0
 39 81  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -0.812  -5.633  -0.134  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.095  -4.506  -0.730  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.434  -4.690  -1.874  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.064  -3.249  -0.164  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.744  -2.178  -0.728  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.046  -1.840  -0.032  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.327  -0.406  -0.631  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.630  -0.023  -0.127  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.801   0.107   1.378  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.542   0.893  -0.836  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.769   1.043  -0.059  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.732   1.965  -0.369  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.900   1.757   0.048  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.367   3.129  -1.156  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.366   4.141  -1.508  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.130   3.238  -1.532  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.092   2.247  -1.201  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.356   2.104  -2.414  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.059   0.211  -0.339  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.811   0.552   1.100  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.576   1.399  -1.123  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.863   1.754  -0.858  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.723   0.580  -0.484  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.172  -0.605  -0.219  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.753  -1.619   0.681  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.845  -1.080   1.548  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.146  -0.790   0.880  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.159   0.468   0.091  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.103   1.036  -0.484  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.261   1.355  -0.264  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.534   1.217  -0.039  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.162   0.079   0.659  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.382  -0.086   0.463  0.00  0.00           O+0
HETATM   34  O   UNK     0      -6.500  -0.811   1.508  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.165  -0.622   1.994  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.993  -1.658   3.087  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.048   0.742   2.635  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.083  -0.889  -0.858  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.142  -0.684  -2.372  0.00  0.00           C+0
HETATM   40  H   UNK     0      -0.050  -6.380   0.189  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.511  -5.349   0.653  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.367  -6.148  -0.963  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.113  -2.591  -1.726  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.867  -1.801   1.028  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.864  -2.508  -0.299  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.418  -0.624  -1.715  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.222  -1.051  -0.259  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.401   1.017   1.810  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.554  -0.787   1.942  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.926   0.209   1.505  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.930   0.370  -1.759  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.925   5.146  -1.688  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.008   3.838  -2.363  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.072   4.210  -0.629  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.837   4.098  -2.117  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.380   2.694  -0.481  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.089   2.995  -2.741  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.168   1.625   1.207  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.291  -0.082   1.841  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.250   0.627   1.398  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.136   2.292  -0.791  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.768   1.305  -2.225  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.978   2.481  -0.024  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.252   2.260  -1.763  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.167  -2.431   0.064  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.985  -1.984   1.432  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.477  -0.128   2.018  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.034  -1.843   2.340  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.467  -1.660   0.259  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.372   1.956  -1.005  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.932   2.243  -0.789  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.206   2.009  -0.398  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.851  -2.673   2.721  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.977  -1.671   3.645  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.263  -1.333   3.871  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.044   1.183   2.453  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.841   1.448   2.305  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.196   0.636   3.729  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.929   0.033  -2.592  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.784  -0.597  -2.928  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.576  -1.681  -2.693  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   38   43                                             
CONECT    6    5    7   44   45                                             
CONECT    7    6    8   19   46                                             
CONECT    8    7    9   10   47                                             
CONECT    9    8   48   49   50                                             
CONECT   10    8   11   17   51                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14   52   53   54                                             
CONECT   16   14   17   55                                                  
CONECT   17   16   18   10   56                                             
CONECT   18   17   57                                                       
CONECT   19    7   20   21   38                                             
CONECT   20   19   58   59   60                                             
CONECT   21   19   22   61   62                                             
CONECT   22   21   23   63   64                                             
CONECT   23   22   24   29                                                  
CONECT   24   23   25   38                                                  
CONECT   25   24   26   65   66                                             
CONECT   26   25   27   67   68                                             
CONECT   27   26   28   35   69                                             
CONECT   28   27   29   30                                                  
CONECT   29   28   23   70                                                  
CONECT   30   28   31   71                                                  
CONECT   31   30   32   72                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37   27                                             
CONECT   36   35   73   74   75                                             
CONECT   37   35   76   77   78                                             
CONECT   38   24   39    5   19                                             
CONECT   39   38   79   80   81                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   36                                                            
CONECT   74   36                                                            
CONECT   75   36                                                            
CONECT   76   37                                                            
CONECT   77   37                                                            
CONECT   78   37                                                            
CONECT   79   39                                                            
CONECT   80   39                                                            
CONECT   81   39                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  170    0
END

RDKit          3D

81 85  0  0  0  0  0  0  0  0999 V2000
   -0.8117   -5.6326   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951   -4.5062   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4338   -4.6904   -1.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0641   -3.2491   -0.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -2.1784   -0.7280 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0455   -1.8401   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269   -0.4059   -0.6314 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6303   -0.0225   -0.1270 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8015    0.1069    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    0.8932   -0.8358 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7685    1.0431   -0.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7325    1.9651   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9001    1.7572    0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3667    3.1292   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3661    4.1408   -1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1296    3.2378   -1.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920    2.2471   -1.2009 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3558    2.1037   -2.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593    0.2112   -0.3387 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8108    0.5515    1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764    1.3989   -1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8632    1.7544   -0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228    0.5799   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717   -0.6050   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -1.6193    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446   -1.0797    1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456   -0.7895    0.8800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1592    0.4676    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1032    1.0357   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2609    1.3545   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5343    1.2171   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1617    0.0787    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3821   -0.0859    0.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0484    0.7417    2.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2219   -1.0511   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015    1.0174    1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538   -0.7865    1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9260    0.2085    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295    0.3702   -1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9253    5.1464   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0082    3.8379   -2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0721    4.2095   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    4.0976   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797    2.6941   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894    2.9947   -2.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680    1.6247    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907   -0.0817    1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497    0.6266    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364    2.2916   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1667   -2.4314    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   -1.9843    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770   -0.1276    2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342   -1.8426    2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4671   -1.6600    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9322    2.2431   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2060    2.0088   -0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8514   -2.6730    2.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9769   -1.6706    3.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629   -1.3326    3.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438    1.1826    2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8411    1.4484    2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1955    0.6360    3.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291    0.0332   -2.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -0.5970   -2.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763   -1.6813   -2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(22S, 23R)-a,b-Dihomo-19-nor-15-beta-acetoxy-23-hydroxy-4-oxa-3-oxolanosta-1,8,19,24-tetraen-26,22-olide	ChEBI
(22S, 23R)-a,b-Dihomo-19-nor-15-b-acetoxy-23-hydroxy-4-oxa-3-oxolanosta-1,8,19,24-tetraen-26,22-olide	Generator
(22S, 23R)-a,b-Dihomo-19-nor-15-β-acetoxy-23-hydroxy-4-oxa-3-oxolanosta-1,8,19,24-tetraen-26,22-olide	Generator

Chemical Formula

C₃₂H₄₂O₇

Average Mass

538.6810 Da

Monoisotopic Mass

538.29305 Da

IUPAC Name

(9R,13R,14R,16R,17R)-16-[(1S)-1-[(2S,3R)-3-hydroxy-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-8,8,13,17-tetramethyl-6-oxo-7-oxatetracyclo[10.7.0.0^{3,9}.0^{13,17}]nonadeca-1(12),2,4-trien-14-yl acetate

Traditional Name

(9R,13R,14R,16R,17R)-16-[(1S)-1-[(2S,3R)-3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-6-oxo-7-oxatetracyclo[10.7.0.0^{3,9}.0^{13,17}]nonadeca-1(12),2,4-trien-14-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]([C@H]1C[C@@H](OC(C)=O)[C@@]2(C)C3=C(CC[C@]12C)C=C1C=CC(=O)OC(C)(C)[C@@H]1CC3)[C@@H]1OC(=O)C(C)=C[C@H]1O

InChI Identifier

InChI=1S/C32H42O7/c1-17-14-25(34)28(38-29(17)36)18(2)24-16-26(37-19(3)33)32(7)23-10-9-22-20(8-11-27(35)39-30(22,4)5)15-21(23)12-13-31(24,32)6/h8,11,14-15,18,22,24-26,28,34H,9-10,12-13,16H2,1-7H3/t18-,22+,24+,25+,26+,28-,31+,32+/m0/s1

InChI Key

XNFBOJFRJTXMJL-OZXCYFAESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Ganoderma	NPAtlas	18547117

Species Where Detected

Species Name	Source	Reference
Ganoderma colossum	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Dihydropyranone
Pyran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Lactone
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

secondary alcohol (CHEBI:65651 )
acetate ester (CHEBI:65651 )
delta-lactone (CHEBI:65651 )
tetracyclic triterpenoid (CHEBI:65651 )
epsilon-lactone (CHEBI:65651 )

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.85	ALOGPS
logP	4.54	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	13.72	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	148.65 m³·mol⁻¹	ChemAxon
Polarizability	59.67 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

NPAtlas ID

NPA012606

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00038827

Chemspider ID

23328583

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24898686

PDB ID

Not Available

ChEBI ID

65651

Good Scents ID

Not Available

References

General References

El Dine RS, El Halawany AM, Ma CM, Hattori M: Anti-HIV-1 protease activity of lanostane triterpenes from the vietnamese mushroom Ganoderma colossum. J Nat Prod. 2008 Jun;71(6):1022-6. doi: 10.1021/np8001139. Epub 2008 Jun 12. [PubMed:18547117 ]
Rangsinth P, Sillapachaiyaporn C, Nilkhet S, Tencomnao T, Ung AT, Chuchawankul S: Mushroom-derived bioactive compounds potentially serve as the inhibitors of SARS-CoV-2 main protease: An in silico approach. J Tradit Complement Med. 2021 Mar;11(2):158-172. doi: 10.1016/j.jtcme.2020.12.002. Epub 2021 Jan 4. [PubMed:33520685 ]

Showing NP-Card for Colossolactone VIII (NP0007821)

MOL for NP0007821 (Colossolactone VIII)

3D MOL for NP0007821 (Colossolactone VIII)

3D SDF for NP0007821 (Colossolactone VIII)

3D-SDF for NP0007821 (Colossolactone VIII)

PDB for NP0007821 (Colossolactone VIII)

3D PDB for NP0007821 (Colossolactone VIII)

SMILES for NP0007821 (Colossolactone VIII)

INCHI for NP0007821 (Colossolactone VIII)

Structure for NP0007821 (Colossolactone VIII)

3D Structure for NP0007821 (Colossolactone VIII)