NP-MRD: Showing NP-Card for Ergosta-7,22-dien-3beta-yl palmitate (NP0073467)

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Record Information

Version

2.0

Created at

2022-04-28 18:42:52 UTC

Updated at

2022-04-28 18:42:52 UTC

NP-MRD ID

NP0073467

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ergosta-7,22-dien-3beta-yl palmitate

Description

(1R,2S,5S,7R,11R,14R,15R)-14-[(2S,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-5-yl hexadecanoate belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Ergosta-7,22-dien-3beta-yl palmitate is found in Ganoderma amboinense and Ganoderma lucidum . Based on a literature review very few articles have been published on (1R,2S,5S,7R,11R,14R,15R)-14-[(2S,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-5-yl hexadecanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220422D          

 46 49  0  0  1  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6144   -6.7395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2788   -7.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584   -7.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4214   -6.5680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9734   -7.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7804   -7.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3324   -7.6227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1394   -7.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6914   -8.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3943   -6.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0775   -8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6763   -5.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7550   -5.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  6  0  0  0
 15 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  6  0  0  0
 18 26  1  6  0  0  0
 12 27  1  6  0  0  0
  5 28  1  6  0  0  0
  2 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

     RDKit          3D

122125  0  0  0  0  0  0  0  0999 V2000
   14.1807   -1.3306    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8456   -1.2648   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7510   -1.2912    0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3821   -1.3532    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8292   -0.3048   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3618   -0.1413   -1.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7063    0.8827   -2.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7472    2.2909   -2.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931    2.7792   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5866    2.4049   -1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9599    2.9009    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5237    2.7046    0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    1.3770    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    0.4091   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3672   -0.8715   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261   -0.6679   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    0.4403   -0.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931   -1.6818   -0.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6045   -1.4730   -0.2708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0952   -2.1540   -1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927   -1.5930   -1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041   -1.8659   -0.1915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3621   -2.8169   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267   -2.6112    0.7959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0276   -2.9024    2.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511   -1.8889    2.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023   -0.8485    1.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -0.5935    0.4017 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5620    0.1511   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516    1.0200   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4466    0.3795    1.0184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0381   -0.9171    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4293    0.0937    2.1360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3010   -0.3804    3.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5673    0.4457    3.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3479    1.2675    1.7891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5868    1.7839    1.2020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3370    2.6011   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7272    0.8695    1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4844    0.7395   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6279   -0.2129   -0.0734 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4606   -1.2718   -1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9265    0.5241   -0.3428 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.8770    1.2734   -1.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1879    1.5550    0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588   -1.8353    1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9796   -0.8444    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4025   -2.3883    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0550   -0.7747    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7941   -2.0558   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9094   -0.2275   -0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9173   -2.1054    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8833   -0.3436    1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6968   -1.4263    1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2136   -2.3832   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8504    0.6464    0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7161   -0.5069   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2614   -1.1703   -2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4599    0.0661   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6183    0.5270   -2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1786    0.7426   -3.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8211    2.7025   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2898    2.8940   -3.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0947    3.9466   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5136    2.6377   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4742    1.3602   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2203    2.9907   -2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5097    2.4543    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2115    4.0074    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9857    3.1847   -0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280    3.3648    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8370    1.4985    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3178    0.9147    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214    0.7405   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2439   -0.0191   -0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593   -1.2328    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880   -1.6670   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447   -0.3886   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745   -3.2334   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613   -1.9125   -2.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817   -0.5065   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -2.1496   -2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218   -2.4761   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058   -3.7870   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181   -3.1072    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015   -3.6169    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563   -3.9011    2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640   -3.0243    2.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779   -1.9989    3.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173    0.0236    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245   -0.4960   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343    0.8523   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715    2.0005    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3292    1.2088   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8517   -1.1774   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5948   -1.7343    1.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1205   -0.9382    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683    1.0667    2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8193   -0.1644    4.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5230   -1.4659    3.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6665    1.1245    3.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4556   -0.1736    3.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7344    2.1365    2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9602    2.5706    1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0849    3.4589   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4674    2.0855   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3629    3.1201    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0026    0.2441    1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3019    1.3277   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7060   -0.6910    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0091   -2.1674   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8792   -0.9650   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4604   -1.6087   -1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7539   -0.2106   -0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8207    1.1180   -2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9855    0.9963   -2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8130    2.3863   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8341    1.1786    1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2854    1.6973    0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7225    2.5068    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199   -0.9480    1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598   -2.4158    1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 16 18  1  0
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 22 23  1  6
 22 24  1  0
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 27 33  1  0
 33 34  1  0
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 41 43  1  0
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 36 31  1  0
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 31 30  1  0
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 29 28  1  0
 24 46  1  0
 46 19  1  0
 28 22  1  0
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 31 33  1  0
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  4 54  1  0
  4 55  1  0
  5 56  1  0
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 11 69  1  0
 12 70  1  0
 12 71  1  0
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 15 76  1  0
 15 77  1  0
 19 78  1  6
 20 79  1  0
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 23 83  1  0
 23 84  1  0
 23 85  1  0
 24 86  1  6
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 25 88  1  0
 26 89  1  0
 33 98  1  1
 34 99  1  0
 34100  1  0
 35101  1  0
 35102  1  0
 36103  1  1
 37104  1  1
 38105  1  0
 38106  1  0
 38107  1  0
 39108  1  0
 40109  1  0
 41110  1  1
 42111  1  0
 42112  1  0
 42113  1  0
 43114  1  6
 44115  1  0
 44116  1  0
 44117  1  0
 45118  1  0
 45119  1  0
 45120  1  0
 32 95  1  0
 32 96  1  0
 32 97  1  0
 30 93  1  0
 30 94  1  0
 29 91  1  0
 29 92  1  0
 28 90  1  1
 46121  1  0
 46122  1  0
M  END


  Mrv1652304282220422D          

 46 49  0  0  1  0            999 V2000
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   -1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6144   -6.7395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2788   -7.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584   -7.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4214   -6.5680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9734   -7.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7804   -7.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3324   -7.6227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1394   -7.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6914   -8.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3943   -6.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0775   -8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6763   -5.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7550   -5.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  6  0  0  0
 15 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  6  0  0  0
 18 26  1  6  0  0  0
 12 27  1  6  0  0  0
  5 28  1  6  0  0  0
  2 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0073467

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC=C3[C@@H]4CC[C@H]([C@@H](C)\C=C\[C@H](C)C(C)C)[C@@]4(C)CC[C@H]23)C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H76O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h22-23,25,33-37,39-41H,8-21,24,26-32H2,1-7H3/b23-22+/t34-,35-,36+,37-,39+,40-,41-,43-,44+/m0/s1

> <INCHI_KEY>
FNQWAQSWCDRWDH-JQJJBBKJSA-N

> <FORMULA>
C44H76O2

> <MOLECULAR_WEIGHT>
637.09

> <EXACT_MASS>
636.584531687

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
84.47477996909407

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,7R,11R,14R,15R)-14-[(2S,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl hexadecanoate

> <ALOGPS_LOGP>
10.72

> <JCHEM_LOGP>
13.95904037266667

> <ALOGPS_LOGS>
-8.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.041520065172262

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
199.8731

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.83e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,7R,11R,14R,15R)-14-[(2S,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.480 -12.580   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.854 -13.987   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.322 -13.826   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.987 -12.260   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.017 -13.405   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.523 -13.085   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -15.554 -14.229   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -17.060 -13.909   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -18.091 -15.053   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -17.536 -12.444   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -15.078 -15.694   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.462 -10.796   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.743 -10.924   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   28                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   17                                                  
CONECT   12   11   13   15   27                                             
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   11                                                       
CONECT   18   15   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   21                                                            
CONECT   26   18                                                            
CONECT   27   12                                                            
CONECT   28    5                                                            
CONECT   29    2   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Value	Source
(1R,2S,5S,7R,11R,14R,15R)-14-[(2S,3E,5R)-5,6-Dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-9-en-5-yl hexadecanoic acid	Generator

Chemical Formula

C₄₄H₇₆O₂

Average Mass

637.0900 Da

Monoisotopic Mass

636.58453 Da

IUPAC Name

(1R,2S,5S,7R,11R,14R,15R)-14-[(2S,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl hexadecanoate

Traditional Name

(1R,2S,5S,7R,11R,14R,15R)-14-[(2S,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC=C3[C@@H]4CC[C@H]([C@@H](C)\C=C\[C@H](C)C(C)C)[C@@]4(C)CC[C@H]23)C1

InChI Identifier

InChI=1S/C44H76O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h22-23,25,33-37,39-41H,8-21,24,26-32H2,1-7H3/b23-22+/t34-,35-,36+,37-,39+,40-,41-,43-,44+/m0/s1

InChI Key

FNQWAQSWCDRWDH-JQJJBBKJSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ganoderma amboinense	Fungi	KNApSAcK
Ganoderma lucidum	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
Delta-7-steroid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	10.72	ALOGPS
logP	13.96	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	199.87 m³·mol⁻¹	ChemAxon
Polarizability	84.47 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

154496531

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Ergosta-7,22-dien-3beta-yl palmitate (NP0073467)

MOL for NP0073467 (Ergosta-7,22-dien-3beta-yl palmitate)

3D MOL for NP0073467 (Ergosta-7,22-dien-3beta-yl palmitate)

3D SDF for NP0073467 (Ergosta-7,22-dien-3beta-yl palmitate)

3D-SDF for NP0073467 (Ergosta-7,22-dien-3beta-yl palmitate)

PDB for NP0073467 (Ergosta-7,22-dien-3beta-yl palmitate)

3D PDB for NP0073467 (Ergosta-7,22-dien-3beta-yl palmitate)

SMILES for NP0073467 (Ergosta-7,22-dien-3beta-yl palmitate)

INCHI for NP0073467 (Ergosta-7,22-dien-3beta-yl palmitate)

Structure for NP0073467 (Ergosta-7,22-dien-3beta-yl palmitate)

3D Structure for NP0073467 (Ergosta-7,22-dien-3beta-yl palmitate)