NP-MRD: Showing NP-Card for florxenilide C, 11-methylflorlide A (NP0032069)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 22:58:18 UTC

Updated at

2021-06-30 00:01:02 UTC

NP-MRD ID

NP0032069

Secondary Accession Numbers

None

Natural Product Identification

Common Name

florxenilide C, 11-methylflorlide A

Provided By

JEOL Database JEOL Logo

Description

Florxenilide C belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. florxenilide C, 11-methylflorlide A is found in Xenia florida. florxenilide C, 11-methylflorlide A was first documented in 2006 (PMID: 16643051). Based on a literature review very few articles have been published on Florxenilide C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100583D          

 58 60  0  0  0  0            999 V2000
   -3.3250    1.6716   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743    1.3108   -0.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211   -0.1011   -0.7513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6986   -0.9852   -1.4402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6429   -2.4823   -1.1299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5429   -2.7543    0.3696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7531   -2.3068    0.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266   -2.0326    1.0133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3986   -2.2164    2.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -2.6964    0.5363 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0309   -1.8233   -0.1729 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5824   -1.3576   -1.5686 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7984   -1.1606   -2.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360   -2.1469   -3.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345   -3.5697   -2.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277   -4.4888   -3.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -5.9919   -3.3175 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9423   -6.5115   -2.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   -6.5978   -4.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814   -6.4550   -2.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    0.2775   -2.8242 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9011    0.8323   -3.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150    0.5558   -2.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424    0.8088   -3.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2395   -0.0574   -1.4854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4321   -0.5172    0.7320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7563    1.1356    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518    2.7418   -0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9230    1.5109   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986   -0.6573   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933   -0.8526   -2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267   -2.9661   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633   -2.9376   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4769   -3.8348    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857   -2.8273    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981   -1.7614    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354   -1.7499    3.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   -3.2787    2.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -3.5645   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134   -3.1331    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426   -2.4295   -0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -0.9734    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242   -2.1255   -2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -1.8722   -3.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004   -3.8868   -2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566   -4.1516   -4.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855   -7.6047   -2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028   -6.1341   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -6.2309   -2.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131   -6.3120   -5.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531   -6.2825   -5.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199   -7.6932   -4.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504   -6.0056   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475    0.8708   -1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878    0.3745   -3.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456    0.6860   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    0.0187    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -0.1279    1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 26  1  0  0  0  0
 25 56  1  1  0  0  0
 10  8  1  0  0  0  0
 26  8  1  0  0  0  0
 23 25  1  0  0  0  0
 14 15  1  0  0  0  0
 12 43  1  6  0  0  0
 15 16  2  0  0  0  0
 13 21  1  0  0  0  0
 16 17  1  0  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 25 12  1  0  0  0  0
 17 20  1  1  0  0  0
 13 14  2  0  0  0  0
  3  2  1  1  0  0  0
 12 11  1  0  0  0  0
  3  4  1  0  0  0  0
 21 22  1  0  0  0  0
  8  6  1  0  0  0  0
 25  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
 23 24  2  0  0  0  0
  8  9  1  1  0  0  0
 11 10  1  0  0  0  0
  6  7  1  0  0  0  0
 22 23  1  0  0  0  0
  2  1  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 14 44  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  6 34  1  6  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
  7 35  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END

     RDKit          3D

 58 60  0  0  0  0  0  0  0  0999 V2000
   -3.3250    1.6716   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743    1.3108   -0.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211   -0.1011   -0.7513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6986   -0.9852   -1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429   -2.4823   -1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -2.7543    0.3696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7531   -2.3068    0.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266   -2.0326    1.0133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3986   -2.2164    2.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -2.6964    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -1.8233   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -1.3576   -1.5686 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7984   -1.1606   -2.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360   -2.1469   -3.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345   -3.5697   -2.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277   -4.4888   -3.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -5.9919   -3.3175 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9423   -6.5115   -2.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   -6.5978   -4.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814   -6.4550   -2.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    0.2775   -2.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011    0.8323   -3.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150    0.5558   -2.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424    0.8088   -3.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2395   -0.0574   -1.4854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4321   -0.5172    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563    1.1356    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518    2.7418   -0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9230    1.5109   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986   -0.6573   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933   -0.8526   -2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267   -2.9661   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633   -2.9376   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4769   -3.8348    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857   -2.8273    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981   -1.7614    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354   -1.7499    3.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   -3.2787    2.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -3.5645   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134   -3.1331    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426   -2.4295   -0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -0.9734    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242   -2.1255   -2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -1.8722   -3.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004   -3.8868   -2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566   -4.1516   -4.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855   -7.6047   -2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028   -6.1341   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -6.2309   -2.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131   -6.3120   -5.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531   -6.2825   -5.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199   -7.6932   -4.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504   -6.0056   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475    0.8708   -1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878    0.3745   -3.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456    0.6860   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    0.0187    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -0.1279    1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 26  1  0
 25 56  1  1
 10  8  1  0
 26  8  1  0
 23 25  1  0
 14 15  1  0
 12 43  1  6
 15 16  2  0
 13 21  1  0
 16 17  1  0
 12 13  1  0
 17 18  1  0
 17 19  1  0
 25 12  1  0
 17 20  1  1
 13 14  2  0
  3  2  1  1
 12 11  1  0
  3  4  1  0
 21 22  1  0
  8  6  1  0
 25  3  1  0
  4  5  1  0
  6  5  1  0
 23 24  2  0
  8  9  1  1
 11 10  1  0
  6  7  1  0
 22 23  1  0
  2  1  1  0
 21 54  1  0
 21 55  1  0
 14 44  1  0
 11 41  1  0
 11 42  1  0
 10 39  1  0
 10 40  1  0
 26 57  1  0
 26 58  1  0
 15 45  1  0
 16 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
  4 30  1  0
  4 31  1  0
  6 34  1  6
  5 32  1  0
  5 33  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
  7 35  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
M  END


  Mrv1652306202100583D          

 58 60  0  0  0  0            999 V2000
   -3.3250    1.6716   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743    1.3108   -0.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211   -0.1011   -0.7513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6986   -0.9852   -1.4402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6429   -2.4823   -1.1299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5429   -2.7543    0.3696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7531   -2.3068    0.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266   -2.0326    1.0133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3986   -2.2164    2.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -2.6964    0.5363 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0309   -1.8233   -0.1729 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5824   -1.3576   -1.5686 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7984   -1.1606   -2.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360   -2.1469   -3.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345   -3.5697   -2.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277   -4.4888   -3.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -5.9919   -3.3175 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9423   -6.5115   -2.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   -6.5978   -4.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814   -6.4550   -2.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    0.2775   -2.8242 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9011    0.8323   -3.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150    0.5558   -2.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424    0.8088   -3.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2395   -0.0574   -1.4854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4321   -0.5172    0.7320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7563    1.1356    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518    2.7418   -0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9230    1.5109   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986   -0.6573   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933   -0.8526   -2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267   -2.9661   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633   -2.9376   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4769   -3.8348    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857   -2.8273    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981   -1.7614    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354   -1.7499    3.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   -3.2787    2.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -3.5645   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134   -3.1331    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426   -2.4295   -0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -0.9734    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242   -2.1255   -2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -1.8722   -3.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004   -3.8868   -2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566   -4.1516   -4.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855   -7.6047   -2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028   -6.1341   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -6.2309   -2.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131   -6.3120   -5.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531   -6.2825   -5.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199   -7.6932   -4.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504   -6.0056   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475    0.8708   -1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878    0.3745   -3.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456    0.6860   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    0.0187    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -0.1279    1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 26  1  0  0  0  0
 25 56  1  1  0  0  0
 10  8  1  0  0  0  0
 26  8  1  0  0  0  0
 23 25  1  0  0  0  0
 14 15  1  0  0  0  0
 12 43  1  6  0  0  0
 15 16  2  0  0  0  0
 13 21  1  0  0  0  0
 16 17  1  0  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 25 12  1  0  0  0  0
 17 20  1  1  0  0  0
 13 14  2  0  0  0  0
  3  2  1  1  0  0  0
 12 11  1  0  0  0  0
  3  4  1  0  0  0  0
 21 22  1  0  0  0  0
  8  6  1  0  0  0  0
 25  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
 23 24  2  0  0  0  0
  8  9  1  1  0  0  0
 11 10  1  0  0  0  0
  6  7  1  0  0  0  0
 22 23  1  0  0  0  0
  2  1  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 14 44  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  6 34  1  6  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
  7 35  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032069

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O5/c1-19(2,24)9-5-6-14-12-26-18(23)17-15(14)7-10-20(3)13-21(17,25-4)11-8-16(20)22/h5-6,9,15-17,22,24H,7-8,10-13H2,1-4H3/b9-5+,14-6-/t15-,16+,17+,20+,21-/m1/s1

> <INCHI_KEY>
CUFNSNQMTXWTPT-AFAVWLOWSA-N

> <FORMULA>
C21H32O5

> <MOLECULAR_WEIGHT>
364.482

> <EXACT_MASS>
364.22497413

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.430312545568206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,6E,7S,10S,11S)-11-hydroxy-6-[(2E)-4-hydroxy-4-methylpent-2-en-1-ylidene]-1-methoxy-10-methyl-4-oxatricyclo[8.3.1.0^{2,7}]tetradecan-3-one

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
1.8275611339999998

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.911535249940133

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.701941979874334

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5242649365697467

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
101.19479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,6E,7S,10S,11S)-11-hydroxy-6-[(2E)-4-hydroxy-4-methylpent-2-en-1-ylidene]-1-methoxy-10-methyl-4-oxatricyclo[8.3.1.0^{2,7}]tetradecan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 60  0  0  0  0  0  0  0  0999 V2000
   -3.3250    1.6716   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743    1.3108   -0.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211   -0.1011   -0.7513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6986   -0.9852   -1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429   -2.4823   -1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -2.7543    0.3696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7531   -2.3068    0.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266   -2.0326    1.0133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3986   -2.2164    2.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -2.6964    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -1.8233   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -1.3576   -1.5686 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7984   -1.1606   -2.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360   -2.1469   -3.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345   -3.5697   -2.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277   -4.4888   -3.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -5.9919   -3.3175 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9423   -6.5115   -2.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   -6.5978   -4.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814   -6.4550   -2.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    0.2775   -2.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011    0.8323   -3.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150    0.5558   -2.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424    0.8088   -3.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2395   -0.0574   -1.4854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4321   -0.5172    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563    1.1356    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518    2.7418   -0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9230    1.5109   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986   -0.6573   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933   -0.8526   -2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267   -2.9661   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633   -2.9376   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4769   -3.8348    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857   -2.8273    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981   -1.7614    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354   -1.7499    3.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   -3.2787    2.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -3.5645   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134   -3.1331    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426   -2.4295   -0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -0.9734    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242   -2.1255   -2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -1.8722   -3.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004   -3.8868   -2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566   -4.1516   -4.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855   -7.6047   -2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028   -6.1341   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -6.2309   -2.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131   -6.3120   -5.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531   -6.2825   -5.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199   -7.6932   -4.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504   -6.0056   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475    0.8708   -1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878    0.3745   -3.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456    0.6860   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    0.0187    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -0.1279    1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 26  1  0
 25 56  1  1
 10  8  1  0
 26  8  1  0
 23 25  1  0
 14 15  1  0
 12 43  1  6
 15 16  2  0
 13 21  1  0
 16 17  1  0
 12 13  1  0
 17 18  1  0
 17 19  1  0
 25 12  1  0
 17 20  1  1
 13 14  2  0
  3  2  1  1
 12 11  1  0
  3  4  1  0
 21 22  1  0
  8  6  1  0
 25  3  1  0
  4  5  1  0
  6  5  1  0
 23 24  2  0
  8  9  1  1
 11 10  1  0
  6  7  1  0
 22 23  1  0
  2  1  1  0
 21 54  1  0
 21 55  1  0
 14 44  1  0
 11 41  1  0
 11 42  1  0
 10 39  1  0
 10 40  1  0
 26 57  1  0
 26 58  1  0
 15 45  1  0
 16 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
  4 30  1  0
  4 31  1  0
  6 34  1  6
  5 32  1  0
  5 33  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
  7 35  1  0
  1 27  1  0
  1 28  1  0
  1 29  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      -3.325   1.672  -0.475  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.974   1.311  -0.713  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.621  -0.101  -0.751  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.699  -0.985  -1.440  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.643  -2.482  -1.130  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.543  -2.754   0.370  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.753  -2.307   0.984  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.327  -2.033   1.013  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.399  -2.216   2.553  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.002  -2.696   0.536  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.031  -1.823  -0.173  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.582  -1.358  -1.569  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.798  -1.161  -2.475  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.536  -2.147  -3.027  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.334  -3.570  -2.851  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.128  -4.489  -3.426  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.017  -5.992  -3.317  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.942  -6.511  -2.357  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.806  -6.598  -4.707  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.281  -6.455  -2.840  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.070   0.278  -2.824  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.901   0.832  -3.440  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.315   0.556  -2.887  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.342   0.809  -3.503  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.240  -0.057  -1.485  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.432  -0.517   0.732  0.00  0.00           C+0
HETATM   27  H   UNK     0      -3.756   1.136   0.373  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.352   2.742  -0.251  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.923   1.511  -1.377  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.699  -0.657  -1.137  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.693  -0.853  -2.525  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.827  -2.966  -1.668  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.563  -2.938  -1.519  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.477  -3.835   0.546  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.486  -2.827   0.610  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.298  -1.761   2.982  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.535  -1.750   3.043  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.406  -3.279   2.823  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.215  -3.564  -0.101  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.513  -3.133   1.403  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.943  -2.430  -0.251  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.319  -0.973   0.458  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.024  -2.126  -2.054  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.359  -1.872  -3.688  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.500  -3.887  -2.233  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.957  -4.152  -4.049  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.986  -7.605  -2.284  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.103  -6.134  -1.340  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.934  -6.231  -2.680  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.613  -6.312  -5.392  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.853  -6.282  -5.146  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.820  -7.693  -4.661  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.450  -6.006  -1.994  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.348   0.871  -1.946  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.888   0.375  -3.547  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.346   0.686  -0.917  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.577   0.019   1.167  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.283  -0.128   1.308  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    3    1                                                       
CONECT    3   26    2    4   25                                             
CONECT    4    3    5   30   31                                             
CONECT    5    4    6   32   33                                             
CONECT    6    8    5    7   34                                             
CONECT    7    6   35                                                       
CONECT    8   10   26    6    9                                             
CONECT    9    8   36   37   38                                             
CONECT   10    8   11   39   40                                             
CONECT   11   12   10   41   42                                             
CONECT   12   43   13   25   11                                             
CONECT   13   21   12   14                                                  
CONECT   14   15   13   44                                                  
CONECT   15   14   16   45                                                  
CONECT   16   15   17   46                                                  
CONECT   17   16   18   19   20                                             
CONECT   18   17   47   48   49                                             
CONECT   19   17   50   51   52                                             
CONECT   20   17   53                                                       
CONECT   21   13   22   54   55                                             
CONECT   22   21   23                                                       
CONECT   23   25   24   22                                                  
CONECT   24   23                                                            
CONECT   25   56   23   12    3                                             
CONECT   26    3    8   57   58                                             
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    4                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   26                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

RDKit          3D

58 60  0  0  0  0  0  0  0  0999 V2000
   -3.3250    1.6716   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743    1.3108   -0.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211   -0.1011   -0.7513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6986   -0.9852   -1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429   -2.4823   -1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -2.7543    0.3696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7531   -2.3068    0.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266   -2.0326    1.0133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3986   -2.2164    2.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -2.6964    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -1.8233   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -1.3576   -1.5686 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7984   -1.1606   -2.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360   -2.1469   -3.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345   -3.5697   -2.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277   -4.4888   -3.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -5.9919   -3.3175 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9423   -6.5115   -2.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   -6.5978   -4.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814   -6.4550   -2.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    0.2775   -2.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011    0.8323   -3.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150    0.5558   -2.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424    0.8088   -3.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2395   -0.0574   -1.4854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4321   -0.5172    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563    1.1356    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518    2.7418   -0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9230    1.5109   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986   -0.6573   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933   -0.8526   -2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267   -2.9661   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633   -2.9376   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4769   -3.8348    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857   -2.8273    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981   -1.7614    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354   -1.7499    3.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   -3.2787    2.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -3.5645   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134   -3.1331    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426   -2.4295   -0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -0.9734    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242   -2.1255   -2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -1.8722   -3.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004   -3.8868   -2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566   -4.1516   -4.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855   -7.6047   -2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028   -6.1341   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -6.2309   -2.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131   -6.3120   -5.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531   -6.2825   -5.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199   -7.6932   -4.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504   -6.0056   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475    0.8708   -1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878    0.3745   -3.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456    0.6860   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    0.0187    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -0.1279    1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 26  1  0
 25 56  1  1
 10  8  1  0
 26  8  1  0
 23 25  1  0
 14 15  1  0
 12 43  1  6
 15 16  2  0
 13 21  1  0
 16 17  1  0
 12 13  1  0
 17 18  1  0
 17 19  1  0
 25 12  1  0
 17 20  1  1
 13 14  2  0
  3  2  1  1
 12 11  1  0
  3  4  1  0
 21 22  1  0
  8  6  1  0
 25  3  1  0
  4  5  1  0
  6  5  1  0
 23 24  2  0
  8  9  1  1
 11 10  1  0
  6  7  1  0
 22 23  1  0
  2  1  1  0
 21 54  1  0
 21 55  1  0
 14 44  1  0
 11 41  1  0
 11 42  1  0
 10 39  1  0
 10 40  1  0
 26 57  1  0
 26 58  1  0
 15 45  1  0
 16 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
  4 30  1  0
  4 31  1  0
  6 34  1  6
  5 32  1  0
  5 33  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
  7 35  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₂O₅

Average Mass

364.4820 Da

Monoisotopic Mass

364.22497 Da

IUPAC Name

(1R,2R,6E,7S,10S,11S)-11-hydroxy-6-[(2E)-4-hydroxy-4-methylpent-2-en-1-ylidene]-1-methoxy-10-methyl-4-oxatricyclo[8.3.1.0^{2,7}]tetradecan-3-one

Traditional Name

(1R,2R,6E,7S,10S,11S)-11-hydroxy-6-[(2E)-4-hydroxy-4-methylpent-2-en-1-ylidene]-1-methoxy-10-methyl-4-oxatricyclo[8.3.1.0^{2,7}]tetradecan-3-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(OC([H])([H])[H])C([H])([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])\C(=C(\[H])/C(/[H])=C(\[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC(=O)[C@@]21[H]

InChI Identifier

InChI=1S/C21H32O5/c1-19(2,24)9-5-6-14-12-26-18(23)17-15(14)7-10-20(3)13-21(17,25-4)11-8-16(20)22/h5-6,9,15-17,22,24H,7-8,10-13H2,1-4H3/b9-5+,14-6-/t15-,16+,17+,20+,21-/m1/s1

InChI Key

CUFNSNQMTXWTPT-AFAVWLOWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Xenia florida	JEOL database	Cheng, Y. -B., et al, J. Nat. Prod. 69, 675 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Delta valerolactones

Direct Parent

Delta valerolactones

Alternative Parents

Substituents

Delta valerolactone
Delta_valerolactone
Oxane
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.66	ALOGPS
logP	1.83	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	14.7	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	101.19 m³·mol⁻¹	ChemAxon
Polarizability	40.43 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

10235577

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15939639

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cheng YB, Jang JY, Khalil AT, Kuo YH, Shen YC: Xenicane-type diterpenes with cytotoxicity from Xenia florida. J Nat Prod. 2006 Apr;69(4):675-8. doi: 10.1021/np058110c. [PubMed:16643051 ]
Cheng, Y. -B., et al. (2006). Cheng, Y. -B., et al, J. Nat. Prod. 69, 675 (2006) . J. Nat. Prod..

Showing NP-Card for florxenilide C, 11-methylflorlide A (NP0032069)

MOL for NP0032069 (florxenilide C, 11-methylflorlide A)

3D MOL for NP0032069 (florxenilide C, 11-methylflorlide A)

3D SDF for NP0032069 (florxenilide C, 11-methylflorlide A)

3D-SDF for NP0032069 (florxenilide C, 11-methylflorlide A)

PDB for NP0032069 (florxenilide C, 11-methylflorlide A)

3D PDB for NP0032069 (florxenilide C, 11-methylflorlide A)

SMILES for NP0032069 (florxenilide C, 11-methylflorlide A)

INCHI for NP0032069 (florxenilide C, 11-methylflorlide A)

Structure for NP0032069 (florxenilide C, 11-methylflorlide A)

3D Structure for NP0032069 (florxenilide C, 11-methylflorlide A)