NP-MRD: Showing NP-Card for (25R)-3alpha-hydroxy-25-methoxy-23-oxo-mariesia-7,14-dien-26-oic acid (NP0042019)

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Record Information

Version

2.0

Created at

2021-06-20 23:47:14 UTC

Updated at

2021-06-30 00:16:52 UTC

NP-MRD ID

NP0042019

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(25R)-3alpha-hydroxy-25-methoxy-23-oxo-mariesia-7,14-dien-26-oic acid

Provided By

JEOL Database JEOL Logo

Description

(2R,6R)-6-[(1S,2R,5R,7R,14S,15S)-5-hydroxy-2,6,6,14,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-9,11-dien-14-yl]-2-methoxy-2-methyl-4-oxoheptanoic acid belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. (25R)-3alpha-hydroxy-25-methoxy-23-oxo-mariesia-7,14-dien-26-oic acid is found in Abies sibirica. (25R)-3alpha-hydroxy-25-methoxy-23-oxo-mariesia-7,14-dien-26-oic acid was first documented in 2013 (Handa, M., et al.). Based on a literature review very few articles have been published on (2R,6R)-6-[(1S,2R,5R,7R,14S,15S)-5-hydroxy-2,6,6,14,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-9,11-dien-14-yl]-2-methoxy-2-methyl-4-oxoheptanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101473D          

 84 87  0  0  0  0            999 V2000
   -0.9881    6.4361    7.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177    5.5187    6.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426    5.6310    5.0115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8437    5.3893    5.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8442    4.5079    4.0790 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6664    4.4808    3.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    5.3902    4.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527    3.2862    3.1589 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0384    3.3619    1.6346 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8741    4.5308    1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138    1.9972    0.8907 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8042    1.5854    1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    2.1695   -0.6485 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6898    0.8017   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    0.0474   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -1.3133   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777   -1.6884   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511   -3.0266   -0.8946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5801   -3.7851    0.4260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2936   -5.1917    0.5051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8333   -4.9756    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0047   -6.1242   -0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985   -5.9188    1.8224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5033   -5.2592    2.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875   -5.9609    2.0528 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2069   -4.5522    2.0840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0520   -3.7390    0.7910 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8555   -4.3288   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940   -2.2219    0.9554 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1262   -1.5588    2.3257 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7624   -0.1525    2.3895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3127    0.7961    1.2466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1304    1.2819    1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    6.9875    4.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587    7.5402    3.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584    7.5289    4.4082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2480    6.3601    8.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    6.1727    7.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965    7.4676    6.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3981    5.2683    4.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988    4.4948    5.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2997    6.2302    5.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3084    4.5942    3.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159    3.5364    4.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198    3.2366    3.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948    2.3975    3.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045    3.6395    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648    4.6261   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382    4.4185    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461    5.4837    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813    2.3225    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784    1.4915    2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266    0.6288    0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569    2.8663   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728    2.5128   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    0.4853   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -0.9850   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -2.8547   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332   -3.6035   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694   -3.1869    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3597   -5.9114    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419   -4.2373    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942   -4.6288   -0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018   -7.0416   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671   -6.4471   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714   -5.6629   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915   -6.9430    1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957   -5.7797    3.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058   -6.5781    1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1821   -6.4340    3.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840   -4.6160    2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356   -4.0455    2.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139   -4.2143   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194   -3.8304   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080   -5.3951   -0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -2.2055    0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482   -1.5036    2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -2.1403    3.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454   -0.3079    2.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329    0.2836    3.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973    1.9593    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    0.4484    1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946    1.8078    2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    6.8741    4.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0  0  0  0
 15 14  2  0  0  0  0
 14 13  1  0  0  0  0
 19 60  1  1  0  0  0
  9 10  1  0  0  0  0
 11 32  1  0  0  0  0
 23 24  1  0  0  0  0
 11 13  1  0  0  0  0
 16 15  1  0  0  0  0
 32 31  1  0  0  0  0
 31 30  1  0  0  0  0
 20 21  1  1  0  0  0
 11  9  1  0  0  0  0
 18 17  1  0  0  0  0
 20 22  1  0  0  0  0
 27 26  1  0  0  0  0
 29 76  1  6  0  0  0
 17 16  2  0  0  0  0
  9  8  1  0  0  0  0
  8  6  1  0  0  0  0
 26 25  1  0  0  0  0
  6  5  1  0  0  0  0
 29 16  1  0  0  0  0
  5  3  1  0  0  0  0
 19 20  1  0  0  0  0
  3  4  1  0  0  0  0
 20 23  1  0  0  0  0
  3 34  1  0  0  0  0
 25 23  1  0  0  0  0
 11 12  1  6  0  0  0
 27 19  1  0  0  0  0
  6  7  2  0  0  0  0
 27 28  1  6  0  0  0
 34 35  2  0  0  0  0
 32 15  1  0  0  0  0
 34 36  1  0  0  0  0
 27 29  1  0  0  0  0
  3  2  1  1  0  0  0
 19 18  1  0  0  0  0
  2  1  1  0  0  0  0
 32 33  1  1  0  0  0
 10 48  1  0  0  0  0
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 10 50  1  0  0  0  0
  9 47  1  1  0  0  0
 18 58  1  0  0  0  0
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M  END

     RDKit          3D

 84 87  0  0  0  0  0  0  0  0999 V2000
   -0.9881    6.4361    7.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177    5.5187    6.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426    5.6310    5.0115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8437    5.3893    5.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8442    4.5079    4.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664    4.4808    3.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    5.3902    4.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527    3.2862    3.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384    3.3619    1.6346 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8741    4.5308    1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138    1.9972    0.8907 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8042    1.5854    1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    2.1695   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898    0.8017   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    0.0474   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -1.3133   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777   -1.6884   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511   -3.0266   -0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801   -3.7851    0.4260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2936   -5.1917    0.5051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8333   -4.9756    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0047   -6.1242   -0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985   -5.9188    1.8224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5033   -5.2592    2.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875   -5.9609    2.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069   -4.5522    2.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -3.7390    0.7910 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8555   -4.3288   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940   -2.2219    0.9554 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1262   -1.5588    2.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7624   -0.1525    2.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127    0.7961    1.2466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1304    1.2819    1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    6.9875    4.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587    7.5402    3.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584    7.5289    4.4082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2480    6.3601    8.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7948    2.3975    3.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045    3.6395    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648    4.6261   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5461    5.4837    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813    2.3225    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784    1.4915    2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266    0.6288    0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569    2.8663   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728    2.5128   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    0.4853   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -0.9850   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -2.8547   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332   -3.6035   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694   -3.1869    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3597   -5.9114    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419   -4.2373    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942   -4.6288   -0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018   -7.0416   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671   -6.4471   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714   -5.6629   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915   -6.9430    1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957   -5.7797    3.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058   -6.5781    1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1821   -6.4340    3.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840   -4.6160    2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356   -4.0455    2.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139   -4.2143   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194   -3.8304   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080   -5.3951   -0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -2.2055    0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482   -1.5036    2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -2.1403    3.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454   -0.3079    2.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329    0.2836    3.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973    1.9593    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    0.4484    1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946    1.8078    2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    6.8741    4.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0
 15 14  2  0
 14 13  1  0
 19 60  1  1
  9 10  1  0
 11 32  1  0
 23 24  1  0
 11 13  1  0
 16 15  1  0
 32 31  1  0
 31 30  1  0
 20 21  1  1
 11  9  1  0
 18 17  1  0
 20 22  1  0
 27 26  1  0
 29 76  1  6
 17 16  2  0
  9  8  1  0
  8  6  1  0
 26 25  1  0
  6  5  1  0
 29 16  1  0
  5  3  1  0
 19 20  1  0
  3  4  1  0
 20 23  1  0
  3 34  1  0
 25 23  1  0
 11 12  1  6
 27 19  1  0
  6  7  2  0
 27 28  1  6
 34 35  2  0
 32 15  1  0
 34 36  1  0
 27 29  1  0
  3  2  1  1
 19 18  1  0
  2  1  1  0
 32 33  1  1
 10 48  1  0
 10 49  1  0
 10 50  1  0
  9 47  1  1
 18 58  1  0
 18 59  1  0
 17 57  1  0
 31 79  1  0
 31 80  1  0
 26 71  1  0
 26 72  1  0
 25 69  1  0
 25 70  1  0
 23 67  1  6
 28 73  1  0
 28 74  1  0
 28 75  1  0
 14 56  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 30 77  1  0
 30 78  1  0
 24 68  1  0
 13 54  1  0
 13 55  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
  8 45  1  0
  8 46  1  0
  5 43  1  0
  5 44  1  0
  4 40  1  0
  4 41  1  0
  4 42  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 36 84  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END


  Mrv1652306212101473D          

 84 87  0  0  0  0            999 V2000
   -0.9881    6.4361    7.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177    5.5187    6.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426    5.6310    5.0115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8437    5.3893    5.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8442    4.5079    4.0790 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6664    4.4808    3.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    5.3902    4.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527    3.2862    3.1589 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0384    3.3619    1.6346 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8741    4.5308    1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138    1.9972    0.8907 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8042    1.5854    1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    2.1695   -0.6485 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6898    0.8017   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    0.0474   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -1.3133   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777   -1.6884   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511   -3.0266   -0.8946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5801   -3.7851    0.4260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2936   -5.1917    0.5051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8333   -4.9756    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0047   -6.1242   -0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985   -5.9188    1.8224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5033   -5.2592    2.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875   -5.9609    2.0528 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2069   -4.5522    2.0840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0520   -3.7390    0.7910 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8555   -4.3288   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940   -2.2219    0.9554 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1262   -1.5588    2.3257 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7624   -0.1525    2.3895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3127    0.7961    1.2466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1304    1.2819    1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    6.9875    4.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587    7.5402    3.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584    7.5289    4.4082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2480    6.3601    8.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    6.1727    7.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965    7.4676    6.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3981    5.2683    4.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988    4.4948    5.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2997    6.2302    5.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3084    4.5942    3.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159    3.5364    4.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198    3.2366    3.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948    2.3975    3.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045    3.6395    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648    4.6261   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382    4.4185    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461    5.4837    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813    2.3225    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784    1.4915    2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266    0.6288    0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569    2.8663   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728    2.5128   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    0.4853   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -0.9850   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -2.8547   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332   -3.6035   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694   -3.1869    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3597   -5.9114    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419   -4.2373    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942   -4.6288   -0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018   -7.0416   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671   -6.4471   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714   -5.6629   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915   -6.9430    1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957   -5.7797    3.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058   -6.5781    1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1821   -6.4340    3.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840   -4.6160    2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356   -4.0455    2.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139   -4.2143   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194   -3.8304   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080   -5.3951   -0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -2.2055    0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482   -1.5036    2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -2.1403    3.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454   -0.3079    2.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329    0.2836    3.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973    1.9593    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    0.4484    1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946    1.8078    2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    6.8741    4.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0  0  0  0
 15 14  2  0  0  0  0
 14 13  1  0  0  0  0
 19 60  1  1  0  0  0
  9 10  1  0  0  0  0
 11 32  1  0  0  0  0
 23 24  1  0  0  0  0
 11 13  1  0  0  0  0
 16 15  1  0  0  0  0
 32 31  1  0  0  0  0
 31 30  1  0  0  0  0
 20 21  1  1  0  0  0
 11  9  1  0  0  0  0
 18 17  1  0  0  0  0
 20 22  1  0  0  0  0
 27 26  1  0  0  0  0
 29 76  1  6  0  0  0
 17 16  2  0  0  0  0
  9  8  1  0  0  0  0
  8  6  1  0  0  0  0
 26 25  1  0  0  0  0
  6  5  1  0  0  0  0
 29 16  1  0  0  0  0
  5  3  1  0  0  0  0
 19 20  1  0  0  0  0
  3  4  1  0  0  0  0
 20 23  1  0  0  0  0
  3 34  1  0  0  0  0
 25 23  1  0  0  0  0
 11 12  1  6  0  0  0
 27 19  1  0  0  0  0
  6  7  2  0  0  0  0
 27 28  1  6  0  0  0
 34 35  2  0  0  0  0
 32 15  1  0  0  0  0
 34 36  1  0  0  0  0
 27 29  1  0  0  0  0
  3  2  1  1  0  0  0
 19 18  1  0  0  0  0
  2  1  1  0  0  0  0
 32 33  1  1  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
  9 47  1  1  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 17 57  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 23 67  1  6  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 14 56  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 24 68  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 36 84  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042019

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@](OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])=C2C3=C([H])C([H])([H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O5/c1-19(17-20(32)18-31(7,36-8)26(34)35)29(5)15-12-23-21-9-10-24-27(2,3)25(33)13-14-28(24,4)22(21)11-16-30(23,29)6/h9,12,19,22,24-25,33H,10-11,13-18H2,1-8H3,(H,34,35)/t19-,22-,24+,25-,28-,29+,30-,31-/m1/s1

> <INCHI_KEY>
XAUGHGNIIQGUSJ-SEPKFNDISA-N

> <FORMULA>
C31H48O5

> <MOLECULAR_WEIGHT>
500.72

> <EXACT_MASS>
500.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
58.41033940316261

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,6R)-6-[(1S,2R,5R,7R,14S,15S)-5-hydroxy-2,6,6,14,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-9,11-dien-14-yl]-2-methoxy-2-methyl-4-oxoheptanoic acid

> <ALOGPS_LOGP>
6.38

> <JCHEM_LOGP>
5.324585687999999

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.02686703554635

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.080911891915605

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8066384414706155

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
143.37220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,6R)-6-[(1S,2R,5R,7R,14S,15S)-5-hydroxy-2,6,6,14,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-9,11-dien-14-yl]-2-methoxy-2-methyl-4-oxoheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 87  0  0  0  0  0  0  0  0999 V2000
   -0.9881    6.4361    7.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177    5.5187    6.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426    5.6310    5.0115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8437    5.3893    5.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8442    4.5079    4.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9625    6.1727    7.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1159    3.5364    4.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198    3.2366    3.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948    2.3975    3.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9382    4.4185    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461    5.4837    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813    2.3225    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784    1.4915    2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266    0.6288    0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569    2.8663   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728    2.5128   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    0.4853   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -0.9850   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -2.8547   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332   -3.6035   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694   -3.1869    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3597   -5.9114    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419   -4.2373    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942   -4.6288   -0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018   -7.0416   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671   -6.4471   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714   -5.6629   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915   -6.9430    1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957   -5.7797    3.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058   -6.5781    1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1821   -6.4340    3.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840   -4.6160    2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356   -4.0455    2.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139   -4.2143   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194   -3.8304   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080   -5.3951   -0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -2.2055    0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482   -1.5036    2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -2.1403    3.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454   -0.3079    2.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329    0.2836    3.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973    1.9593    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    0.4484    1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946    1.8078    2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    6.8741    4.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0
 15 14  2  0
 14 13  1  0
 19 60  1  1
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 11  9  1  0
 18 17  1  0
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 27 26  1  0
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 19 20  1  0
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 20 23  1  0
  3 34  1  0
 25 23  1  0
 11 12  1  6
 27 19  1  0
  6  7  2  0
 27 28  1  6
 34 35  2  0
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 34 36  1  0
 27 29  1  0
  3  2  1  1
 19 18  1  0
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  9 47  1  1
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 13 55  1  0
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  8 45  1  0
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  5 43  1  0
  5 44  1  0
  4 40  1  0
  4 41  1  0
  4 42  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 36 84  1  0
  1 37  1  0
  1 38  1  0
  1 39  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      -0.988   6.436   7.267  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.618   5.519   6.243  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.343   5.631   5.011  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.844   5.389   5.266  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.844   4.508   4.079  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.666   4.481   3.895  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.396   5.390   4.298  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.253   3.286   3.159  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.038   3.362   1.635  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.874   4.531   1.071  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.314   1.997   0.891  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.804   1.585   1.070  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.074   2.170  -0.649  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.690   0.802  -1.105  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.283   0.047  -0.079  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.195  -1.313  -0.115  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.178  -1.688  -0.950  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.851  -3.027  -0.895  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.580  -3.785   0.426  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.294  -5.192   0.505  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.833  -4.976   0.506  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.005  -6.124  -0.691  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.899  -5.919   1.822  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.503  -5.259   2.939  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.388  -5.961   2.053  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.207  -4.552   2.084  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.052  -3.739   0.791  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.856  -4.329  -0.328  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.394  -2.222   0.955  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.126  -1.559   2.326  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.762  -0.153   2.389  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.313   0.796   1.247  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.130   1.282   1.531  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.175   6.987   4.280  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.059   7.540   3.638  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.058   7.529   4.408  0.00  0.00           O+0
HETATM   37  H   UNK     0      -0.248   6.360   8.068  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.962   6.173   7.686  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.997   7.468   6.905  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.398   5.268   4.329  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.999   4.495   5.880  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.300   6.230   5.801  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.308   4.594   3.091  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.116   3.536   4.511  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.320   3.237   3.405  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.795   2.397   3.595  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.005   3.640   1.443  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.765   4.626  -0.013  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.938   4.418   1.301  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.546   5.484   1.501  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.481   2.322   0.625  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.078   1.492   2.125  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.027   0.629   0.584  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.257   2.866  -0.869  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.973   2.513  -1.171  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.718   0.485  -2.138  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.575  -0.985  -1.679  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.928  -2.855  -1.001  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.533  -3.603  -1.768  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.069  -3.187   1.212  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.360  -5.911   0.728  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.142  -4.237   1.254  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.194  -4.629  -0.468  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.602  -7.042  -0.612  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.967  -6.447  -0.750  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.271  -5.663  -1.647  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.292  -6.943   1.814  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.296  -5.780   3.734  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.106  -6.578   1.296  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.182  -6.434   3.021  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.284  -4.616   2.283  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.236  -4.045   2.948  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.914  -4.214  -0.062  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.719  -3.830  -1.292  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.708  -5.395  -0.487  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.488  -2.205   0.827  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.948  -1.504   2.535  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.584  -2.140   3.132  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.845  -0.308   2.375  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.533   0.284   3.367  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.497   1.959   0.752  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.840   0.448   1.582  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.195   1.808   2.489  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.699   6.874   4.790  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    1                                                       
CONECT    3    5    4   34    2                                             
CONECT    4    3   40   41   42                                             
CONECT    5    6    3   43   44                                             
CONECT    6    8    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9    6   45   46                                             
CONECT    9   10   11    8   47                                             
CONECT   10    9   48   49   50                                             
CONECT   11   32   13    9   12                                             
CONECT   12   11   51   52   53                                             
CONECT   13   14   11   54   55                                             
CONECT   14   15   13   56                                                  
CONECT   15   14   16   32                                                  
CONECT   16   15   17   29                                                  
CONECT   17   18   16   57                                                  
CONECT   18   17   19   58   59                                             
CONECT   19   60   20   27   18                                             
CONECT   20   21   22   19   23                                             
CONECT   21   20   61   62   63                                             
CONECT   22   20   64   65   66                                             
CONECT   23   24   20   25   67                                             
CONECT   24   23   68                                                       
CONECT   25   26   23   69   70                                             
CONECT   26   27   25   71   72                                             
CONECT   27   26   19   28   29                                             
CONECT   28   27   73   74   75                                             
CONECT   29   30   76   16   27                                             
CONECT   30   29   31   77   78                                             
CONECT   31   32   30   79   80                                             
CONECT   32   11   31   15   33                                             
CONECT   33   32   81   82   83                                             
CONECT   34    3   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   84                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   36                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  174    0
END

RDKit          3D

84 87  0  0  0  0  0  0  0  0999 V2000
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   -2.8437    5.3893    5.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8442    4.5079    4.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664    4.4808    3.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    5.3902    4.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527    3.2862    3.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8741    4.5308    1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138    1.9972    0.8907 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8042    1.5854    1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    2.1695   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
(2R,6R)-6-[(1S,2R,5R,7R,14S,15S)-5-Hydroxy-2,6,6,14,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadeca-9,11-dien-14-yl]-2-methoxy-2-methyl-4-oxoheptanoate	Generator

Chemical Formula

C₃₁H₄₈O₅

Average Mass

500.7200 Da

Monoisotopic Mass

500.35017 Da

IUPAC Name

(2R,6R)-6-[(1S,2R,5R,7R,14S,15S)-5-hydroxy-2,6,6,14,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-9,11-dien-14-yl]-2-methoxy-2-methyl-4-oxoheptanoic acid

Traditional Name

(2R,6R)-6-[(1S,2R,5R,7R,14S,15S)-5-hydroxy-2,6,6,14,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-9,11-dien-14-yl]-2-methoxy-2-methyl-4-oxoheptanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@](OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])=C2C3=C([H])C([H])([H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C31H48O5/c1-19(17-20(32)18-31(7,36-8)26(34)35)29(5)15-12-23-21-9-10-24-27(2,3)25(33)13-14-28(24,4)22(21)11-16-30(23,29)6/h9,12,19,22,24-25,33H,10-11,13-18H2,1-8H3,(H,34,35)/t19-,22-,24+,25-,28-,29+,30-,31-/m1/s1

InChI Key

XAUGHGNIIQGUSJ-SEPKFNDISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Abies sibirica	JEOL database	Handa, M., et al, Phytochemistry 86, 168(2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Monohydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

23-oxosteroid
Monohydroxy bile acid, alcohol, or derivatives
Steroid acid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
3-alpha-hydroxysteroid
Oxosteroid
Hydroxysteroid
Delta-7-steroid
Medium-chain keto acid
Gamma-keto acid
Keto acid
Cyclic alcohol
Ketone
Secondary alcohol
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
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	6.38	ALOGPS
logP	5.32	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.08	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	143.37 m³·mol⁻¹	ChemAxon
Polarizability	58.41 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

58825966

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71573487

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Handa, M., et al. (2013). Handa, M., et al, Phytochemistry 86, 168(2013) . Phytochem..

Showing NP-Card for (25R)-3alpha-hydroxy-25-methoxy-23-oxo-mariesia-7,14-dien-26-oic acid (NP0042019)

MOL for NP0042019 ((25R)-3alpha-hydroxy-25-methoxy-23-oxo-mariesia-7,14-dien-26-oic acid)

3D MOL for NP0042019 ((25R)-3alpha-hydroxy-25-methoxy-23-oxo-mariesia-7,14-dien-26-oic acid)

3D SDF for NP0042019 ((25R)-3alpha-hydroxy-25-methoxy-23-oxo-mariesia-7,14-dien-26-oic acid)

3D-SDF for NP0042019 ((25R)-3alpha-hydroxy-25-methoxy-23-oxo-mariesia-7,14-dien-26-oic acid)

PDB for NP0042019 ((25R)-3alpha-hydroxy-25-methoxy-23-oxo-mariesia-7,14-dien-26-oic acid)

3D PDB for NP0042019 ((25R)-3alpha-hydroxy-25-methoxy-23-oxo-mariesia-7,14-dien-26-oic acid)

SMILES for NP0042019 ((25R)-3alpha-hydroxy-25-methoxy-23-oxo-mariesia-7,14-dien-26-oic acid)

INCHI for NP0042019 ((25R)-3alpha-hydroxy-25-methoxy-23-oxo-mariesia-7,14-dien-26-oic acid)

Structure for NP0042019 ((25R)-3alpha-hydroxy-25-methoxy-23-oxo-mariesia-7,14-dien-26-oic acid)

3D Structure for NP0042019 ((25R)-3alpha-hydroxy-25-methoxy-23-oxo-mariesia-7,14-dien-26-oic acid)