NP-MRD: Showing NP-Card for (1r,3ar,5r,5ar,7s,9ar,9bs,11ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-5a,7-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl (9z)-octadec-9-enoate (NP0169251)

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Record Information

Version

2.0

Created at

2022-09-03 05:10:22 UTC

Updated at

2022-09-03 05:10:22 UTC

NP-MRD ID

NP0169251

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3ar,5r,5ar,7s,9ar,9bs,11ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-5a,7-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl (9z)-octadec-9-enoate

Description

(22E,24r)-ergosta-7,22-dien-3beta,5alpha-dihydroxy-6beta-yl oleate, also known as 3beta,5alpha-dihydroxy-(22E,24R)-ergosta-7,22-dien-6beta-yl oleate or dhe-7,22-do, belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. (1r,3ar,5r,5ar,7s,9ar,9bs,11ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-5a,7-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl (9z)-octadec-9-enoate is found in Aspergillus awamori and Tricholomopsis rutilans. Based on a literature review very few articles have been published on (22e,24r)-ergosta-7,22-dien-3beta,5alpha-dihydroxy-6beta-yl oleate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032207102D          

 50 53  0  0  1  0            999 V2000
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  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
    4.2868    5.7750    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
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7576    4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4609    5.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2814    5.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6170    5.0895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4240    4.9180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6789    4.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9760    5.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7830    5.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3350    5.9727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0801    6.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1420    5.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6940    6.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3969    5.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 24 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 21 49  1  0  0  0  0
 42 49  1  0  0  0  0
 49 50  1  1  0  0  0
M  END

     RDKit          3D

128131  0  0  0  0  0  0  0  0999 V2000
   10.0460    0.5418    3.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2284   -0.7309    2.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -1.2244    2.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9819   -2.4752    1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8107   -2.1884   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8292   -3.4583   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   -3.4782   -2.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719   -2.6005   -3.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0589   -1.1806   -2.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9826   -0.4142   -2.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6248   -0.8833   -3.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6742   -0.6647   -2.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6283    0.7897   -1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7311    1.0956   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895    0.6879   -0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6661    1.3680   -1.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280    1.0315   -2.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777    1.4321   -1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843    1.9450   -0.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    1.2744   -1.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140    1.6731    0.0312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5418    0.5713    0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7834    0.6839    1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941    1.9638    0.8644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9220    1.8223    1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6060    0.5528    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7976   -0.6767    0.8543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3203   -1.1353   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622   -0.3942    1.6829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9229   -1.7464    1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1246   -2.6787    1.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3653   -1.7842    1.6978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5630   -2.4839    1.2836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6135   -3.1519   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8229   -1.7201    1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6595   -1.9656    2.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9105   -1.2951    2.8167 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.0633   -2.2928    2.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3217   -0.1588    1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2786    0.9362    2.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6270   -0.5502    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219    2.6277   -0.4186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5793    1.9633   -1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960    4.0596   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751    4.7315   -1.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482    4.6548   -2.0698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7531    4.8204   -3.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1425    3.3902   -1.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237    2.8517   -0.4019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4077    3.8905    0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0346    0.8453    3.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182    0.2765    4.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5548    1.2784    2.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8183   -0.4423    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7821   -1.5001    2.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2245   -1.4262    2.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4040   -0.4014    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9715   -2.8262    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5305   -3.2579    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4438   -1.3005   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8552   -1.9694    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7504   -3.7678   -0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2328   -4.2437   -0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5112   -4.5541   -2.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6793   -3.3103   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6549   -1.0090   -2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4119    1.4304   -2.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    0.5094    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442    2.1635   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2217    1.0209   -2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112    2.4675   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -0.0877   -2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0429    2.0179    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1253   -0.9334    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3661   -2.7880    3.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7866   -0.8653    3.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2897   -2.8267    2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8292   -3.0442    3.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9231   -1.6909    3.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2655    0.2714    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9186    1.2892    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4646    0.6344    2.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7046    1.8698    2.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0826    0.0894   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4208   -1.6417    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7090   -0.4177    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6498    1.7145   -1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047    2.6188   -2.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0223    1.0305   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7962    4.0674   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2768    4.6313    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534    4.5394   -2.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770    5.8495   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721    5.5377   -1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974    4.4628   -3.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615    2.6142   -2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622    3.6283   -1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103    4.0111    0.5504 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 32 27  1  0
 27 28  1  6
 27 26  1  0
 26 25  1  0
 25 24  1  0
 24 42  1  0
 42 43  1  6
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  1
 49 21  1  0
 24 23  1  0
 49 42  1  0
 27 29  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
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 17 83  1  0
 21 84  1  1
 22 85  1  0
 29 94  1  1
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 31 97  1  0
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 32 99  1  1
 33100  1  1
 34101  1  0
 34102  1  0
 34103  1  0
 35104  1  0
 36105  1  0
 37106  1  1
 38107  1  0
 38108  1  0
 38109  1  0
 39110  1  0
 40111  1  0
 40112  1  0
 40113  1  0
 41114  1  0
 41115  1  0
 41116  1  0
 28 91  1  0
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 28 93  1  0
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 26 90  1  0
 25 87  1  0
 25 88  1  0
 24 86  1  1
 43117  1  0
 43118  1  0
 43119  1  0
 44120  1  0
 44121  1  0
 45122  1  0
 45123  1  0
 46124  1  1
 47125  1  0
 48126  1  0
 48127  1  0
 50128  1  0
M  END


  Mrv1652309032207102D          

 50 53  0  0  1  0            999 V2000
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  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
    4.2868    5.7750    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
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7576    4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4609    5.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2814    5.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6170    5.0895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4240    4.9180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6789    4.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9760    5.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7830    5.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3350    5.9727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0801    6.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1420    5.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6940    6.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3969    5.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 24 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 21 49  1  0  0  0  0
 42 49  1  0  0  0  0
 49 50  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0169251

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H]1C=C2[C@@H]3CC[C@H]([C@H](C)\C=C\[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O

> <INCHI_IDENTIFIER>
InChI=1S/C46H78O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43(48)50-42-32-38-40-27-26-39(36(5)25-24-35(4)34(2)3)44(40,6)30-29-41(38)45(7)31-28-37(47)33-46(42,45)49/h15-16,24-25,32,34-37,39-42,47,49H,8-14,17-23,26-31,33H2,1-7H3/b16-15-,25-24+/t35-,36+,37-,39+,40-,41-,42+,44+,45+,46-/m0/s1

> <INCHI_KEY>
XEMBVLIEIXDXDY-WIBAKRLDSA-N

> <FORMULA>
C46H78O4

> <MOLECULAR_WEIGHT>
695.126

> <EXACT_MASS>
694.590010992

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
88.76200213779472

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-yl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
9.80

> <JCHEM_LOGP>
12.335166128000008

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.268370848915279

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.27396323390914

> <JCHEM_PKA_STRONGEST_BASIC>
-2.728324463187037

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
212.8837000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-yl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  17.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.005   8.470   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      20.005   6.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      21.339   9.240   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      22.673   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.006   9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.340   8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.340   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.674   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.007   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      28.007   8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.414   7.844   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.674   9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.994  10.746   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.525  10.907   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.152   9.500   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.658   9.180   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      31.134   7.716   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.689  10.325   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      33.195  10.005   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      34.225  11.149   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      33.749  12.614   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      35.732  10.829   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      36.762  11.973   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      36.208   9.364   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.006   6.160   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.340   5.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      20.005   3.850   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      21.339   6.160   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      21.339   7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   49                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   42                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   32                                             
CONECT   28   27                                                            
CONECT   29   27   23   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   24   43   44   49                                             
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   21   42   50                                             
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

View in JSmol

Synonyms

Value	Source
(22E,24R)-Ergosta-7,22-dien-3b,5a-dihydroxy-6b-yl oleate	Generator
(22E,24R)-Ergosta-7,22-dien-3b,5a-dihydroxy-6b-yl oleic acid	Generator
(22E,24R)-Ergosta-7,22-dien-3beta,5alpha-dihydroxy-6beta-yl oleic acid	Generator
(22E,24R)-Ergosta-7,22-dien-3β,5α-dihydroxy-6β-yl oleate	Generator
(22E,24R)-Ergosta-7,22-dien-3β,5α-dihydroxy-6β-yl oleic acid	Generator
3beta,5alpha-Dihydroxy-(22E,24R)-ergosta-7,22-dien-6beta-yl oleate	MeSH
DHE-7,22-do	MeSH

Chemical Formula

C₄₆H₇₈O₄

Average Mass

695.1260 Da

Monoisotopic Mass

694.59001 Da

IUPAC Name

(1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-yl (9Z)-octadec-9-enoate

Traditional Name

(1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-yl (9Z)-octadec-9-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H]1C=C2[C@@H]3CC[C@H]([C@H](C)\C=C\[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O

InChI Identifier

InChI=1S/C46H78O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43(48)50-42-32-38-40-27-26-39(36(5)25-24-35(4)34(2)3)44(40,6)30-29-41(38)45(7)31-28-37(47)33-46(42,45)49/h15-16,24-25,32,34-37,39-42,47,49H,8-14,17-23,26-31,33H2,1-7H3/b16-15-,25-24+/t35-,36+,37-,39+,40-,41-,42+,44+,45+,46-/m0/s1

InChI Key

XEMBVLIEIXDXDY-WIBAKRLDSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Aspergillus awamori	LOTUS Database	35616633
Tricholomopsis rutilans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
Steroid ester
3-hydroxy-delta-7-steroid
3-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
3-beta-hydroxysteroid
Delta-7-steroid
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
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	9.8	ALOGPS
logP	12.34	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	13.27	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	212.88 m³·mol⁻¹	ChemAxon
Polarizability	88.76 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

10193383

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21580601

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3ar,5r,5ar,7s,9ar,9bs,11ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-5a,7-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl (9z)-octadec-9-enoate (NP0169251)

MOL for NP0169251 ((1r,3ar,5r,5ar,7s,9ar,9bs,11ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-5a,7-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl (9z)-octadec-9-enoate)

3D MOL for NP0169251 ((1r,3ar,5r,5ar,7s,9ar,9bs,11ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-5a,7-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl (9z)-octadec-9-enoate)

3D SDF for NP0169251 ((1r,3ar,5r,5ar,7s,9ar,9bs,11ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-5a,7-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl (9z)-octadec-9-enoate)

3D-SDF for NP0169251 ((1r,3ar,5r,5ar,7s,9ar,9bs,11ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-5a,7-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl (9z)-octadec-9-enoate)

PDB for NP0169251 ((1r,3ar,5r,5ar,7s,9ar,9bs,11ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-5a,7-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl (9z)-octadec-9-enoate)

3D PDB for NP0169251 ((1r,3ar,5r,5ar,7s,9ar,9bs,11ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-5a,7-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl (9z)-octadec-9-enoate)

SMILES for NP0169251 ((1r,3ar,5r,5ar,7s,9ar,9bs,11ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-5a,7-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl (9z)-octadec-9-enoate)

INCHI for NP0169251 ((1r,3ar,5r,5ar,7s,9ar,9bs,11ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-5a,7-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl (9z)-octadec-9-enoate)

Structure for NP0169251 ((1r,3ar,5r,5ar,7s,9ar,9bs,11ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-5a,7-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl (9z)-octadec-9-enoate)

3D Structure for NP0169251 ((1r,3ar,5r,5ar,7s,9ar,9bs,11ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-5a,7-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl (9z)-octadec-9-enoate)