NP-MRD: Showing NP-Card for klymollin N (NP0043641)

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Record Information

Version

1.0

Created at

2021-06-21 00:59:24 UTC

Updated at

2021-06-30 00:19:26 UTC

NP-MRD ID

NP0043641

Secondary Accession Numbers

None

Natural Product Identification

Common Name

klymollin N

Provided By

JEOL Database JEOL Logo

Description

(1R,2R,4R,5S,6R,7R,8R,9R,12S,13S)-5,12-bis(acetyloxy)-4,13-dihydroxy-9,13-dimethyl-3-methylidene-6-(propan-2-yl)-15-oxatricyclo[6.6.1.0²,⁷]Pentadecan-9-yl butanoate belongs to the class of organic compounds known as eunicellane and asbestinane diterpenoids. These are diterpenoids with a structure based on either the eunicellane (5,14-cyclocembrane) or the asbestinane skeleton. klymollin N is found in Klyxum molle. It was first documented in 2013 (Lin, M. -C., et al.). Based on a literature review very few articles have been published on (1R,2R,4R,5S,6R,7R,8R,9R,12S,13S)-5,12-bis(acetyloxy)-4,13-dihydroxy-9,13-dimethyl-3-methylidene-6-(propan-2-yl)-15-oxatricyclo[6.6.1.0²,⁷]Pentadecan-9-yl butanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102593D          

 81 83  0  0  0  0            999 V2000
   -2.1084    3.5735   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909    2.4379   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464    2.3317   -2.3671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1575    2.2389   -2.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072    1.0970   -2.8981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1489    1.0093   -4.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    1.8676   -5.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141    1.6734   -6.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6974    2.6786   -4.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -0.2117   -2.2511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4776   -1.5123   -2.7896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9104   -1.9772   -4.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039   -1.4154   -2.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818   -0.1411   -0.6900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4089    1.1892   -0.0723 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0726    0.9435    0.2660 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4212    1.3909    1.6941 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7384    0.8364    2.2824 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9353    1.4592    3.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142    1.3515    1.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -0.7316    2.3303 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0773   -1.0280    3.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234   -2.2613    2.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689   -2.3954    3.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753   -3.1394    2.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622   -1.4378    3.0257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1843   -2.3797    2.1347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3925   -1.7830    1.3449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3999   -2.9014    0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839   -0.7563    2.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719   -1.0294    3.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -2.0950    3.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793    0.1971    3.8214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5505    0.6198    2.9400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6775   -0.4030    2.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300   -1.1608   -0.0242 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3009   -0.4554    0.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374    4.4643   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343    3.6486    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105    3.2365   -2.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723    3.0167   -2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737    1.2029   -2.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983    2.3915   -7.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534    1.8484   -6.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9003    0.6628   -6.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -0.3026   -2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630   -2.3283   -2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -2.0175   -4.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697   -2.9863   -4.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -1.3327   -4.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3257   -0.7162   -3.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4331   -2.3933   -3.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4401   -1.0971   -1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249   -0.3255   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9640    1.3034    0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487    1.4445   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600    2.4889    1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926    1.1315    2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244    1.2287    4.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884    2.5536    3.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749    1.1218    4.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191    0.8744    1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330   -1.1174    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250   -2.2991    4.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3103   -3.3818    3.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5940   -1.6344    3.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   -2.0621    3.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -0.7191    3.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -3.1385    2.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654   -2.9416    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554   -3.6382    0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437   -3.4467    1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970   -2.4873    0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434    1.0061    3.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237   -0.0093    4.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9435    1.5738    3.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2170    0.7901    1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5156   -0.0357    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3496   -1.3548    2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0439   -0.5900    3.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907   -1.9919   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0  0  0  0
 21 22  1  0  0  0  0
 15  2  1  0  0  0  0
 15 55  1  1  0  0  0
 16 17  1  0  0  0  0
 14 54  1  6  0  0  0
 15 14  1  0  0  0  0
 10 11  1  0  0  0  0
 36 28  1  0  0  0  0
  2  1  2  3  0  0  0
 28 30  1  1  0  0  0
 17 18  1  0  0  0  0
 30 31  1  0  0  0  0
  3  5  1  0  0  0  0
 31 33  1  0  0  0  0
 18 21  1  0  0  0  0
 16 56  1  6  0  0  0
 21 26  1  0  0  0  0
 31 32  2  0  0  0  0
  3  2  1  0  0  0  0
 11 12  1  0  0  0  0
 28 27  1  0  0  0  0
 11 13  1  0  0  0  0
  5 10  1  0  0  0  0
 18 19  1  0  0  0  0
 27 26  1  0  0  0  0
 33 34  1  0  0  0  0
 10 14  1  0  0  0  0
 34 35  1  0  0  0  0
  3  4  1  0  0  0  0
 22 23  1  0  0  0  0
 14 36  1  0  0  0  0
 23 24  1  0  0  0  0
 36 81  1  6  0  0  0
 23 25  2  0  0  0  0
 36 37  1  0  0  0  0
  5  6  1  0  0  0  0
 28 29  1  0  0  0  0
  6  7  1  0  0  0  0
 37 16  1  0  0  0  0
  7  8  1  0  0  0  0
 18 20  1  6  0  0  0
  7  9  2  0  0  0  0
  3 40  1  6  0  0  0
  5 42  1  6  0  0  0
 10 46  1  1  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 21 63  1  6  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
  4 41  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 20 62  1  0  0  0  0
 11 47  1  1  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
M  END

     RDKit          3D

 81 83  0  0  0  0  0  0  0  0999 V2000
   -2.1084    3.5735   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909    2.4379   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464    2.3317   -2.3671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1575    2.2389   -2.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072    1.0970   -2.8981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1489    1.0093   -4.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    1.8676   -5.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141    1.6734   -6.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6974    2.6786   -4.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -0.2117   -2.2511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4776   -1.5123   -2.7896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9104   -1.9772   -4.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039   -1.4154   -2.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818   -0.1411   -0.6900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4089    1.1892   -0.0723 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0726    0.9435    0.2660 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4212    1.3909    1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    0.8364    2.2824 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9353    1.4592    3.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142    1.3515    1.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -0.7316    2.3303 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0773   -1.0280    3.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234   -2.2613    2.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689   -2.3954    3.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753   -3.1394    2.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622   -1.4378    3.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843   -2.3797    2.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925   -1.7830    1.3449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3999   -2.9014    0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839   -0.7563    2.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719   -1.0294    3.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -2.0950    3.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793    0.1971    3.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5505    0.6198    2.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6775   -0.4030    2.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300   -1.1608   -0.0242 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3009   -0.4554    0.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374    4.4643   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343    3.6486    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105    3.2365   -2.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723    3.0167   -2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737    1.2029   -2.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983    2.3915   -7.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534    1.8484   -6.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9003    0.6628   -6.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -0.3026   -2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630   -2.3283   -2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -2.0175   -4.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697   -2.9863   -4.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -1.3327   -4.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3257   -0.7162   -3.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4331   -2.3933   -3.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4401   -1.0971   -1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249   -0.3255   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9640    1.3034    0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487    1.4445   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600    2.4889    1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926    1.1315    2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244    1.2287    4.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884    2.5536    3.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749    1.1218    4.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191    0.8744    1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330   -1.1174    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250   -2.2991    4.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3103   -3.3818    3.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5940   -1.6344    3.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   -2.0621    3.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -0.7191    3.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -3.1385    2.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654   -2.9416    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554   -3.6382    0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437   -3.4467    1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970   -2.4873    0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434    1.0061    3.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237   -0.0093    4.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9435    1.5738    3.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2170    0.7901    1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5156   -0.0357    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3496   -1.3548    2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0439   -0.5900    3.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907   -1.9919   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 21 22  1  0
 15  2  1  0
 15 55  1  1
 16 17  1  0
 14 54  1  6
 15 14  1  0
 10 11  1  0
 36 28  1  0
  2  1  2  3
 28 30  1  1
 17 18  1  0
 30 31  1  0
  3  5  1  0
 31 33  1  0
 18 21  1  0
 16 56  1  6
 21 26  1  0
 31 32  2  0
  3  2  1  0
 11 12  1  0
 28 27  1  0
 11 13  1  0
  5 10  1  0
 18 19  1  0
 27 26  1  0
 33 34  1  0
 10 14  1  0
 34 35  1  0
  3  4  1  0
 22 23  1  0
 14 36  1  0
 23 24  1  0
 36 81  1  6
 23 25  2  0
 36 37  1  0
  5  6  1  0
 28 29  1  0
  6  7  1  0
 37 16  1  0
  7  8  1  0
 18 20  1  6
  7  9  2  0
  3 40  1  6
  5 42  1  6
 10 46  1  1
 17 57  1  0
 17 58  1  0
 21 63  1  6
 27 69  1  0
 27 70  1  0
 26 67  1  0
 26 68  1  0
  4 41  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 20 62  1  0
 11 47  1  1
  1 38  1  0
  1 39  1  0
 33 74  1  0
 33 75  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  0
 35 79  1  0
 35 80  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
M  END


  Mrv1652306212102593D          

 81 83  0  0  0  0            999 V2000
   -2.1084    3.5735   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909    2.4379   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464    2.3317   -2.3671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1575    2.2389   -2.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072    1.0970   -2.8981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1489    1.0093   -4.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    1.8676   -5.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141    1.6734   -6.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6974    2.6786   -4.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -0.2117   -2.2511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4776   -1.5123   -2.7896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9104   -1.9772   -4.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039   -1.4154   -2.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818   -0.1411   -0.6900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4089    1.1892   -0.0723 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0726    0.9435    0.2660 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4212    1.3909    1.6941 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7384    0.8364    2.2824 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9353    1.4592    3.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142    1.3515    1.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -0.7316    2.3303 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0773   -1.0280    3.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234   -2.2613    2.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689   -2.3954    3.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753   -3.1394    2.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622   -1.4378    3.0257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1843   -2.3797    2.1347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3925   -1.7830    1.3449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3999   -2.9014    0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839   -0.7563    2.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719   -1.0294    3.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -2.0950    3.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793    0.1971    3.8214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5505    0.6198    2.9400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6775   -0.4030    2.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300   -1.1608   -0.0242 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3009   -0.4554    0.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374    4.4643   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343    3.6486    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105    3.2365   -2.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723    3.0167   -2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737    1.2029   -2.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983    2.3915   -7.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534    1.8484   -6.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9003    0.6628   -6.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -0.3026   -2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630   -2.3283   -2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -2.0175   -4.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697   -2.9863   -4.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -1.3327   -4.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3257   -0.7162   -3.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4331   -2.3933   -3.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4401   -1.0971   -1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249   -0.3255   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9640    1.3034    0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487    1.4445   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600    2.4889    1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926    1.1315    2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244    1.2287    4.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884    2.5536    3.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749    1.1218    4.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191    0.8744    1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330   -1.1174    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250   -2.2991    4.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3103   -3.3818    3.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5940   -1.6344    3.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   -2.0621    3.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -0.7191    3.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -3.1385    2.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654   -2.9416    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554   -3.6382    0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437   -3.4467    1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970   -2.4873    0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434    1.0061    3.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237   -0.0093    4.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9435    1.5738    3.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2170    0.7901    1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5156   -0.0357    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3496   -1.3548    2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0439   -0.5900    3.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907   -1.9919   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0  0  0  0
 21 22  1  0  0  0  0
 15  2  1  0  0  0  0
 15 55  1  1  0  0  0
 16 17  1  0  0  0  0
 14 54  1  6  0  0  0
 15 14  1  0  0  0  0
 10 11  1  0  0  0  0
 36 28  1  0  0  0  0
  2  1  2  3  0  0  0
 28 30  1  1  0  0  0
 17 18  1  0  0  0  0
 30 31  1  0  0  0  0
  3  5  1  0  0  0  0
 31 33  1  0  0  0  0
 18 21  1  0  0  0  0
 16 56  1  6  0  0  0
 21 26  1  0  0  0  0
 31 32  2  0  0  0  0
  3  2  1  0  0  0  0
 11 12  1  0  0  0  0
 28 27  1  0  0  0  0
 11 13  1  0  0  0  0
  5 10  1  0  0  0  0
 18 19  1  0  0  0  0
 27 26  1  0  0  0  0
 33 34  1  0  0  0  0
 10 14  1  0  0  0  0
 34 35  1  0  0  0  0
  3  4  1  0  0  0  0
 22 23  1  0  0  0  0
 14 36  1  0  0  0  0
 23 24  1  0  0  0  0
 36 81  1  6  0  0  0
 23 25  2  0  0  0  0
 36 37  1  0  0  0  0
  5  6  1  0  0  0  0
 28 29  1  0  0  0  0
  6  7  1  0  0  0  0
 37 16  1  0  0  0  0
  7  8  1  0  0  0  0
 18 20  1  6  0  0  0
  7  9  2  0  0  0  0
  3 40  1  6  0  0  0
  5 42  1  6  0  0  0
 10 46  1  1  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 21 63  1  6  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
  4 41  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 20 62  1  0  0  0  0
 11 47  1  1  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043641

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O9/c1-9-10-20(31)37-28(8)12-11-19(34-16(5)29)27(7,33)13-18-22-15(4)24(32)25(35-17(6)30)21(14(2)3)23(22)26(28)36-18/h14,18-19,21-26,32-33H,4,9-13H2,1-3,5-8H3/t18-,19+,21-,22-,23-,24-,25+,26-,27+,28-/m1/s1

> <INCHI_KEY>
ALMWCLGZQSLHCM-TXPLAWFGSA-N

> <FORMULA>
C28H44O9

> <MOLECULAR_WEIGHT>
524.651

> <EXACT_MASS>
524.298532997

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
56.58756060017568

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4R,5S,6R,7R,8R,9R,12S,13S)-5,12-bis(acetyloxy)-4,13-dihydroxy-9,13-dimethyl-3-methylidene-6-(propan-2-yl)-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-9-yl butanoate

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.1398437800000005

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.104646967445628

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.429191683722017

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2589557128396667

> <JCHEM_POLAR_SURFACE_AREA>
128.59

> <JCHEM_REFRACTIVITY>
133.31389999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4R,5S,6R,7R,8R,9R,12S,13S)-5,12-bis(acetyloxy)-4,13-dihydroxy-6-isopropyl-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-9-yl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 83  0  0  0  0  0  0  0  0999 V2000
   -2.1084    3.5735   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909    2.4379   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464    2.3317   -2.3671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1575    2.2389   -2.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072    1.0970   -2.8981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1489    1.0093   -4.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    1.8676   -5.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141    1.6734   -6.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6974    2.6786   -4.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -0.2117   -2.2511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4776   -1.5123   -2.7896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9104   -1.9772   -4.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039   -1.4154   -2.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818   -0.1411   -0.6900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4089    1.1892   -0.0723 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0726    0.9435    0.2660 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4212    1.3909    1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    0.8364    2.2824 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9353    1.4592    3.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1753   -3.1394    2.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622   -1.4378    3.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843   -2.3797    2.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925   -1.7830    1.3449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3999   -2.9014    0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839   -0.7563    2.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719   -1.0294    3.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -2.0950    3.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793    0.1971    3.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5505    0.6198    2.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6775   -0.4030    2.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300   -1.1608   -0.0242 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3009   -0.4554    0.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2343    3.6486    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105    3.2365   -2.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723    3.0167   -2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737    1.2029   -2.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983    2.3915   -7.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534    1.8484   -6.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9003    0.6628   -6.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -0.3026   -2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630   -2.3283   -2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -2.0175   -4.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697   -2.9863   -4.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -1.3327   -4.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3257   -0.7162   -3.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4331   -2.3933   -3.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4401   -1.0971   -1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249   -0.3255   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9640    1.3034    0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487    1.4445   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600    2.4889    1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926    1.1315    2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244    1.2287    4.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884    2.5536    3.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749    1.1218    4.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191    0.8744    1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330   -1.1174    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250   -2.2991    4.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3103   -3.3818    3.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5940   -1.6344    3.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   -2.0621    3.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -0.7191    3.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -3.1385    2.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654   -2.9416    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554   -3.6382    0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437   -3.4467    1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970   -2.4873    0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434    1.0061    3.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237   -0.0093    4.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9435    1.5738    3.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2170    0.7901    1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5156   -0.0357    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3496   -1.3548    2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0439   -0.5900    3.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907   -1.9919   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 21 22  1  0
 15  2  1  0
 15 55  1  1
 16 17  1  0
 14 54  1  6
 15 14  1  0
 10 11  1  0
 36 28  1  0
  2  1  2  3
 28 30  1  1
 17 18  1  0
 30 31  1  0
  3  5  1  0
 31 33  1  0
 18 21  1  0
 16 56  1  6
 21 26  1  0
 31 32  2  0
  3  2  1  0
 11 12  1  0
 28 27  1  0
 11 13  1  0
  5 10  1  0
 18 19  1  0
 27 26  1  0
 33 34  1  0
 10 14  1  0
 34 35  1  0
  3  4  1  0
 22 23  1  0
 14 36  1  0
 23 24  1  0
 36 81  1  6
 23 25  2  0
 36 37  1  0
  5  6  1  0
 28 29  1  0
  6  7  1  0
 37 16  1  0
  7  8  1  0
 18 20  1  6
  7  9  2  0
  3 40  1  6
  5 42  1  6
 10 46  1  1
 17 57  1  0
 17 58  1  0
 21 63  1  6
 27 69  1  0
 27 70  1  0
 26 67  1  0
 26 68  1  0
  4 41  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 20 62  1  0
 11 47  1  1
  1 38  1  0
  1 39  1  0
 33 74  1  0
 33 75  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  0
 35 79  1  0
 35 80  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.108   3.574  -0.287  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.691   2.438  -0.875  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.546   2.332  -2.367  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.158   2.239  -2.678  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.307   1.097  -2.898  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.149   1.009  -4.330  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.899   1.868  -5.069  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.614   1.673  -6.527  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.697   2.679  -4.621  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.778  -0.212  -2.251  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.478  -1.512  -2.790  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.910  -1.977  -4.136  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.004  -1.415  -2.875  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.882  -0.141  -0.690  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.409   1.189  -0.072  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.073   0.944   0.266  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.421   1.391   1.694  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.738   0.836   2.282  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.935   1.459   3.680  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.814   1.351   1.475  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.851  -0.732   2.330  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.077  -1.028   3.072  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.623  -2.261   2.884  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.869  -2.395   3.705  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.175  -3.139   2.162  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.662  -1.438   3.026  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.184  -2.380   2.135  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.393  -1.783   1.345  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.400  -2.901   0.988  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.084  -0.756   2.106  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.672  -1.029   3.300  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.634  -2.095   3.896  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.379   0.197   3.821  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.551   0.620   2.940  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.678  -0.403   2.933  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.930  -1.161  -0.024  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.301  -0.455   0.125  0.00  0.00           O+0
HETATM   38  H   UNK     0      -2.337   4.464  -0.867  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.234   3.649   0.789  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.911   3.236  -2.865  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.272   3.017  -2.283  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.374   1.203  -2.657  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.198   2.392  -7.109  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.553   1.848  -6.723  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.900   0.663  -6.828  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.714  -0.303  -2.512  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.263  -2.328  -2.091  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.817  -2.018  -4.109  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.270  -2.986  -4.368  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.214  -1.333  -4.965  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.326  -0.716  -3.653  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.433  -2.393  -3.121  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.440  -1.097  -1.924  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.925  -0.326  -0.410  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.964   1.303   0.868  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.749   1.444  -0.434  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.460   2.489   1.683  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.393   1.131   2.378  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.924   1.229   4.091  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.888   2.554   3.625  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.175   1.122   4.390  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.619   0.874   1.747  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.033  -1.117   1.324  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.625  -2.299   4.766  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.310  -3.382   3.536  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.594  -1.634   3.406  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.061  -2.062   3.837  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.017  -0.719   3.536  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.587  -3.139   2.820  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.465  -2.942   1.452  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.955  -3.638   0.310  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.744  -3.447   1.872  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.297  -2.487   0.515  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.643   1.006   3.895  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.724  -0.009   4.841  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.944   1.574   3.310  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.217   0.790   1.910  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.516  -0.036   2.333  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.350  -1.355   2.504  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.044  -0.590   3.948  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.691  -1.992  -0.696  0.00  0.00           H+0
CONECT    1    2   38   39                                                  
CONECT    2   15    1    3                                                  
CONECT    3    5    2    4   40                                             
CONECT    4    3   41                                                       
CONECT    5    3   10    6   42                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7   43   44   45                                             
CONECT    9    7                                                            
CONECT   10   11    5   14   46                                             
CONECT   11   10   12   13   47                                             
CONECT   12   11   48   49   50                                             
CONECT   13   11   51   52   53                                             
CONECT   14   54   15   10   36                                             
CONECT   15   16    2   55   14                                             
CONECT   16   15   17   56   37                                             
CONECT   17   16   18   57   58                                             
CONECT   18   17   21   19   20                                             
CONECT   19   18   59   60   61                                             
CONECT   20   18   62                                                       
CONECT   21   22   18   26   63                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   64   65   66                                             
CONECT   25   23                                                            
CONECT   26   21   27   67   68                                             
CONECT   27   28   26   69   70                                             
CONECT   28   36   30   27   29                                             
CONECT   29   28   71   72   73                                             
CONECT   30   28   31                                                       
CONECT   31   30   33   32                                                  
CONECT   32   31                                                            
CONECT   33   31   34   74   75                                             
CONECT   34   33   35   76   77                                             
CONECT   35   34   78   79   80                                             
CONECT   36   28   14   81   37                                             
CONECT   37   36   16                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   33                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   36                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  166    0
END

RDKit          3D

81 83  0  0  0  0  0  0  0  0999 V2000
   -2.1084    3.5735   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909    2.4379   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464    2.3317   -2.3671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1575    2.2389   -2.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072    1.0970   -2.8981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1489    1.0093   -4.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    1.8676   -5.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141    1.6734   -6.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6974    2.6786   -4.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -0.2117   -2.2511 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.0039   -1.4154   -2.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4212    1.3909    1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    0.8364    2.2824 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9353    1.4592    3.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142    1.3515    1.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -0.7316    2.3303 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0773   -1.0280    3.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234   -2.2613    2.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689   -2.3954    3.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753   -3.1394    2.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622   -1.4378    3.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843   -2.3797    2.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925   -1.7830    1.3449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3999   -2.9014    0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839   -0.7563    2.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719   -1.0294    3.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -2.0950    3.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793    0.1971    3.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5505    0.6198    2.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6775   -0.4030    2.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300   -1.1608   -0.0242 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.1983    2.3915   -7.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7487    1.4445   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600    2.4889    1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926    1.1315    2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244    1.2287    4.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884    2.5536    3.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749    1.1218    4.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191    0.8744    1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330   -1.1174    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250   -2.2991    4.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3103   -3.3818    3.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5940   -1.6344    3.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   -2.0621    3.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -0.7191    3.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4654   -2.9416    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2170    0.7901    1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5156   -0.0357    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3496   -1.3548    2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0439   -0.5900    3.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907   -1.9919   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
(1R,2R,4R,5S,6R,7R,8R,9R,12S,13S)-5,12-Bis(acetyloxy)-4,13-dihydroxy-9,13-dimethyl-3-methylidene-6-(propan-2-yl)-15-oxatricyclo[6.6.1.0,]pentadecan-9-yl butanoic acid	Generator

Chemical Formula

C₂₈H₄₄O₉

Average Mass

524.6510 Da

Monoisotopic Mass

524.29853 Da

IUPAC Name

(1R,2R,4R,5S,6R,7R,8R,9R,12S,13S)-5,12-bis(acetyloxy)-4,13-dihydroxy-9,13-dimethyl-3-methylidene-6-(propan-2-yl)-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-9-yl butanoate

Traditional Name

(1R,2R,4R,5S,6R,7R,8R,9R,12S,13S)-5,12-bis(acetyloxy)-4,13-dihydroxy-6-isopropyl-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-9-yl butanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C28H44O9/c1-9-10-20(31)37-28(8)12-11-19(34-16(5)29)27(7,33)13-18-22-15(4)24(32)25(35-17(6)30)21(14(2)3)23(22)26(28)36-18/h14,18-19,21-26,32-33H,4,9-13H2,1-3,5-8H3/t18-,19+,21-,22-,23-,24-,25+,26-,27+,28-/m1/s1

InChI Key

ALMWCLGZQSLHCM-TXPLAWFGSA-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
Klyxum molle	JEOL database	Lin, M. -C., et al, J. Nat. Prod. 76, 1661 (2013)

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Eunicellane and asbestinane diterpenoids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.74	ALOGPS
logP	2.14	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.43	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	128.59 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	133.31 m³·mol⁻¹	ChemAxon
Polarizability	56.59 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30771251

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lin, M. -C., et al. (2013). Lin, M. -C., et al, J. Nat. Prod. 76, 1661 (2013). J. Nat. Prod..

Showing NP-Card for klymollin N (NP0043641)

MOL for NP0043641 (klymollin N)

3D MOL for NP0043641 (klymollin N)

3D SDF for NP0043641 (klymollin N)

3D-SDF for NP0043641 (klymollin N)

PDB for NP0043641 (klymollin N)

3D PDB for NP0043641 (klymollin N)

SMILES for NP0043641 (klymollin N)

INCHI for NP0043641 (klymollin N)

Structure for NP0043641 (klymollin N)

3D Structure for NP0043641 (klymollin N)