NP-MRD: Showing NP-Card for garcihombronane L (NP0041959)

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Record Information

Version

2.0

Created at

2021-06-20 23:44:44 UTC

Updated at

2021-06-30 00:16:47 UTC

NP-MRD ID

NP0041959

Secondary Accession Numbers

None

Natural Product Identification

Common Name

garcihombronane L

Provided By

JEOL Database JEOL Logo

Description

Methyl (2E,4R,6R)-6-[(1S,2S,5R,7S,14S,15S)-1,5-dihydroxy-2,6,6,14,15-pentamethyl-12-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-10-en-14-yl]-4-hydroxy-2-methylhept-2-enoate belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. garcihombronane L is found in Garcinia hombroniana. garcihombronane L was first documented in 2013 (Klaiklay, S., et al.). Based on a literature review very few articles have been published on methyl (2E,4R,6R)-6-[(1S,2S,5R,7S,14S,15S)-1,5-dihydroxy-2,6,6,14,15-pentamethyl-12-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-10-en-14-yl]-4-hydroxy-2-methylhept-2-enoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101443D          

 85 88  0  0  0  0            999 V2000
    3.7857    7.3214   -4.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7797    6.7341   -2.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312    7.2370   -2.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    8.1110   -2.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632    6.5811   -0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379    7.0083    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201    5.6854   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856    4.9649    0.8809 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3694    4.9382    1.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    3.5353    0.8787 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8150    2.5859   -0.2827 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3466    2.4055   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527    1.1899   -0.2730 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4812    0.3549    0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752    0.3821   -1.5441 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2957   -0.4961   -1.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969   -1.3589   -2.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228   -0.1117   -1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199   -0.8444   -0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334   -2.2223   -1.3137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6121   -3.2538   -0.2491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8046   -2.7729    0.5997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4792   -3.9030    1.4688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5068   -4.6489    2.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0694   -4.9900    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459   -3.3041    2.3063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7826   -3.0107    1.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2589   -2.0370    3.0638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6900   -0.9533    2.1464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4490   -1.4053    1.3204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2472   -1.5267    2.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930   -0.3305    0.1843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2660   -0.1929   -0.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152    1.1012    0.7224 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6689    1.4459    0.8853 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4626    1.2576   -0.4255 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0205    2.3215   -1.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332    7.1390   -4.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    8.3942   -4.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    6.8492   -4.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643    6.4087    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761    6.9077   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652    8.0547    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    5.4295   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085    5.5178    1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6799    5.8601    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    3.0653    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    3.6552    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514    3.0830   -1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6597    1.6544   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415    2.1138    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433    3.3328   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5537    0.1335    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735    0.8772    1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669   -0.6115    1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    1.0315   -2.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3588   -0.2404   -1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256   -2.6260   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427   -2.1480   -2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576   -3.4718    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551   -4.1849   -0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843   -2.5187   -0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -4.0661    3.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998   -4.9711    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802   -5.5549    2.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147   -5.6813    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848   -5.5949    0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6712   -4.5507   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -4.0485    3.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5136   -2.3864    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5435   -2.2703    3.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491   -1.6266    3.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859   -0.6077    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411   -0.0942    2.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896   -1.7558    1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969   -0.5944    2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -2.2870    3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872    0.2229   -1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116    1.2710    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773    1.8437    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283    2.4781    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.8323    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    3.3356   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255    2.1919   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102    2.2740   -2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 35  1  0  0  0  0
 35 34  1  0  0  0  0
 21 20  1  0  0  0  0
 30 29  1  0  0  0  0
 20 19  1  0  0  0  0
 36 37  1  6  0  0  0
 29 28  1  0  0  0  0
 32 19  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 28 26  1  0  0  0  0
 30 22  1  0  0  0  0
 30 31  1  1  0  0  0
 36 18  1  0  0  0  0
 30 32  1  0  0  0  0
 22 21  1  0  0  0  0
 32 34  1  0  0  0  0
 18 16  1  0  0  0  0
 16 15  1  0  0  0  0
  7  5  2  0  0  0  0
 22 62  1  6  0  0  0
 11 12  1  0  0  0  0
 26 27  1  0  0  0  0
  5  3  1  0  0  0  0
 23 24  1  1  0  0  0
 10  8  1  0  0  0  0
 23 25  1  0  0  0  0
 13 11  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
 13 14  1  1  0  0  0
 11 10  1  0  0  0  0
 32 33  1  6  0  0  0
 13 36  1  0  0  0  0
 16 17  2  0  0  0  0
 13 15  1  0  0  0  0
  8  9  1  0  0  0  0
 19 18  2  0  0  0  0
  2  1  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 11 49  1  6  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
  8 45  1  1  0  0  0
  7 44  1  0  0  0  0
 27 70  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 20 58  1  0  0  0  0
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 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 29 73  1  0  0  0  0
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  1 40  1  0  0  0  0
M  END

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
    3.7857    7.3214   -4.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7797    6.7341   -2.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312    7.2370   -2.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    8.1110   -2.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632    6.5811   -0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379    7.0083    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201    5.6854   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856    4.9649    0.8809 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3694    4.9382    1.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    3.5353    0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150    2.5859   -0.2827 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3466    2.4055   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527    1.1899   -0.2730 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4812    0.3549    0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752    0.3821   -1.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -0.4961   -1.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969   -1.3589   -2.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228   -0.1117   -1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199   -0.8444   -0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334   -2.2223   -1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121   -3.2538   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046   -2.7729    0.5997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4792   -3.9030    1.4688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5068   -4.6489    2.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0694   -4.9900    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459   -3.3041    2.3063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7826   -3.0107    1.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2589   -2.0370    3.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6900   -0.9533    2.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490   -1.4053    1.3204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2472   -1.5267    2.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930   -0.3305    0.1843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2660   -0.1929   -0.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152    1.1012    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689    1.4459    0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626    1.2576   -0.4255 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0205    2.3215   -1.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332    7.1390   -4.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    8.3942   -4.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    6.8492   -4.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643    6.4087    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761    6.9077   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652    8.0547    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    5.4295   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085    5.5178    1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6799    5.8601    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    3.0653    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    3.6552    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514    3.0830   -1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6597    1.6544   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415    2.1138    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433    3.3328   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5537    0.1335    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735    0.8772    1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669   -0.6115    1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    1.0315   -2.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3588   -0.2404   -1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256   -2.6260   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427   -2.1480   -2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576   -3.4718    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551   -4.1849   -0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843   -2.5187   -0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -4.0661    3.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998   -4.9711    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802   -5.5549    2.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147   -5.6813    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848   -5.5949    0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6712   -4.5507   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -4.0485    3.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5136   -2.3864    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5435   -2.2703    3.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491   -1.6266    3.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859   -0.6077    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411   -0.0942    2.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896   -1.7558    1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969   -0.5944    2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -2.2870    3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872    0.2229   -1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116    1.2710    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773    1.8437    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283    2.4781    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.8323    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    3.3356   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255    2.1919   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102    2.2740   -2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 35  1  0
 35 34  1  0
 21 20  1  0
 30 29  1  0
 20 19  1  0
 36 37  1  6
 29 28  1  0
 32 19  1  0
 22 23  1  0
 23 26  1  0
 28 26  1  0
 30 22  1  0
 30 31  1  1
 36 18  1  0
 30 32  1  0
 22 21  1  0
 32 34  1  0
 18 16  1  0
 16 15  1  0
  7  5  2  0
 22 62  1  6
 11 12  1  0
 26 27  1  0
  5  3  1  0
 23 24  1  1
 10  8  1  0
 23 25  1  0
 13 11  1  0
  3  2  1  0
  3  4  2  0
  5  6  1  0
  8  7  1  0
 13 14  1  1
 11 10  1  0
 32 33  1  6
 13 36  1  0
 16 17  2  0
 13 15  1  0
  8  9  1  0
 19 18  2  0
  2  1  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 11 49  1  6
 10 47  1  0
 10 48  1  0
  8 45  1  1
  7 44  1  0
 27 70  1  0
 21 60  1  0
 21 61  1  0
 20 58  1  0
 20 59  1  0
 35 81  1  0
 35 82  1  0
 29 73  1  0
 29 74  1  0
 28 71  1  0
 28 72  1  0
 26 69  1  1
 31 75  1  0
 31 76  1  0
 31 77  1  0
 15 56  1  0
 15 57  1  0
 37 83  1  0
 37 84  1  0
 37 85  1  0
 34 79  1  0
 34 80  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
  6 41  1  0
  6 42  1  0
  6 43  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 33 78  1  0
  9 46  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
M  END


  Mrv1652306212101443D          

 85 88  0  0  0  0            999 V2000
    3.7857    7.3214   -4.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7797    6.7341   -2.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312    7.2370   -2.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    8.1110   -2.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632    6.5811   -0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379    7.0083    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201    5.6854   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856    4.9649    0.8809 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3694    4.9382    1.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    3.5353    0.8787 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8150    2.5859   -0.2827 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3466    2.4055   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527    1.1899   -0.2730 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4812    0.3549    0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752    0.3821   -1.5441 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2957   -0.4961   -1.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969   -1.3589   -2.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228   -0.1117   -1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199   -0.8444   -0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334   -2.2223   -1.3137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6121   -3.2538   -0.2491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8046   -2.7729    0.5997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4792   -3.9030    1.4688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5068   -4.6489    2.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0694   -4.9900    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459   -3.3041    2.3063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7826   -3.0107    1.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2589   -2.0370    3.0638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6900   -0.9533    2.1464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4490   -1.4053    1.3204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2472   -1.5267    2.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930   -0.3305    0.1843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2660   -0.1929   -0.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152    1.1012    0.7224 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6689    1.4459    0.8853 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4626    1.2576   -0.4255 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0205    2.3215   -1.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332    7.1390   -4.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    8.3942   -4.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    6.8492   -4.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643    6.4087    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761    6.9077   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652    8.0547    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    5.4295   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085    5.5178    1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6799    5.8601    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    3.0653    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    3.6552    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514    3.0830   -1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6597    1.6544   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415    2.1138    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433    3.3328   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5537    0.1335    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735    0.8772    1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669   -0.6115    1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    1.0315   -2.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3588   -0.2404   -1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256   -2.6260   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427   -2.1480   -2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576   -3.4718    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551   -4.1849   -0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843   -2.5187   -0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -4.0661    3.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998   -4.9711    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802   -5.5549    2.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147   -5.6813    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848   -5.5949    0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6712   -4.5507   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -4.0485    3.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5136   -2.3864    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5435   -2.2703    3.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491   -1.6266    3.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859   -0.6077    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411   -0.0942    2.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896   -1.7558    1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969   -0.5944    2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -2.2870    3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872    0.2229   -1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116    1.2710    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773    1.8437    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283    2.4781    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.8323    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    3.3356   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255    2.1919   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102    2.2740   -2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 35  1  0  0  0  0
 35 34  1  0  0  0  0
 21 20  1  0  0  0  0
 30 29  1  0  0  0  0
 20 19  1  0  0  0  0
 36 37  1  6  0  0  0
 29 28  1  0  0  0  0
 32 19  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 28 26  1  0  0  0  0
 30 22  1  0  0  0  0
 30 31  1  1  0  0  0
 36 18  1  0  0  0  0
 30 32  1  0  0  0  0
 22 21  1  0  0  0  0
 32 34  1  0  0  0  0
 18 16  1  0  0  0  0
 16 15  1  0  0  0  0
  7  5  2  0  0  0  0
 22 62  1  6  0  0  0
 11 12  1  0  0  0  0
 26 27  1  0  0  0  0
  5  3  1  0  0  0  0
 23 24  1  1  0  0  0
 10  8  1  0  0  0  0
 23 25  1  0  0  0  0
 13 11  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
 13 14  1  1  0  0  0
 11 10  1  0  0  0  0
 32 33  1  6  0  0  0
 13 36  1  0  0  0  0
 16 17  2  0  0  0  0
 13 15  1  0  0  0  0
  8  9  1  0  0  0  0
 19 18  2  0  0  0  0
  2  1  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 11 49  1  6  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
  8 45  1  1  0  0  0
  7 44  1  0  0  0  0
 27 70  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 26 69  1  1  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 37 83  1  0  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 33 78  1  0  0  0  0
  9 46  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041959

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C(\[H])=C(\C(=O)OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C(=O)C2=C3C([H])([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(O[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O6/c1-18(26(35)37-8)15-20(32)16-19(2)30(7)17-22(33)25-21-9-10-23-27(3,4)24(34)11-12-28(23,5)31(21,36)14-13-29(25,30)6/h15,19-20,23-24,32,34,36H,9-14,16-17H2,1-8H3/b18-15+/t19-,20+,23+,24-,28+,29-,30+,31-/m1/s1

> <INCHI_KEY>
KBXSUISTRQPBIX-FAQJMFMZSA-N

> <FORMULA>
C31H48O6

> <MOLECULAR_WEIGHT>
516.719

> <EXACT_MASS>
516.345089266

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
58.718170743388306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2E,4R,6R)-6-[(1S,2S,5R,7S,14S,15S)-1,5-dihydroxy-2,6,6,14,15-pentamethyl-12-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-14-yl]-4-hydroxy-2-methylhept-2-enoate

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
4.376105776

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.85093037030477

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.735867698406093

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351785130504993

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
144.61379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E,4R,6R)-6-[(1S,2S,5R,7S,14S,15S)-1,5-dihydroxy-2,6,6,14,15-pentamethyl-12-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-14-yl]-4-hydroxy-2-methylhept-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
    3.7857    7.3214   -4.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7797    6.7341   -2.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6689    1.4459    0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626    1.2576   -0.4255 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5085    5.5178    1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6799    5.8601    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    3.0653    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    3.6552    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514    3.0830   -1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6597    1.6544   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415    2.1138    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433    3.3328   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5537    0.1335    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735    0.8772    1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669   -0.6115    1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    1.0315   -2.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3588   -0.2404   -1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256   -2.6260   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427   -2.1480   -2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576   -3.4718    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551   -4.1849   -0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843   -2.5187   -0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -4.0661    3.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998   -4.9711    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802   -5.5549    2.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147   -5.6813    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848   -5.5949    0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6712   -4.5507   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -4.0485    3.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5136   -2.3864    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5435   -2.2703    3.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491   -1.6266    3.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859   -0.6077    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411   -0.0942    2.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896   -1.7558    1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969   -0.5944    2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -2.2870    3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872    0.2229   -1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116    1.2710    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773    1.8437    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283    2.4781    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.8323    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    3.3356   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255    2.1919   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102    2.2740   -2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 35  1  0
 35 34  1  0
 21 20  1  0
 30 29  1  0
 20 19  1  0
 36 37  1  6
 29 28  1  0
 32 19  1  0
 22 23  1  0
 23 26  1  0
 28 26  1  0
 30 22  1  0
 30 31  1  1
 36 18  1  0
 30 32  1  0
 22 21  1  0
 32 34  1  0
 18 16  1  0
 16 15  1  0
  7  5  2  0
 22 62  1  6
 11 12  1  0
 26 27  1  0
  5  3  1  0
 23 24  1  1
 10  8  1  0
 23 25  1  0
 13 11  1  0
  3  2  1  0
  3  4  2  0
  5  6  1  0
  8  7  1  0
 13 14  1  1
 11 10  1  0
 32 33  1  6
 13 36  1  0
 16 17  2  0
 13 15  1  0
  8  9  1  0
 19 18  2  0
  2  1  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
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 10 47  1  0
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 26 69  1  1
 31 75  1  0
 31 76  1  0
 31 77  1  0
 15 56  1  0
 15 57  1  0
 37 83  1  0
 37 84  1  0
 37 85  1  0
 34 79  1  0
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 24 63  1  0
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 24 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
  6 41  1  0
  6 42  1  0
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 14 53  1  0
 14 54  1  0
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 33 78  1  0
  9 46  1  0
  1 38  1  0
  1 39  1  0
  1 40  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       3.786   7.321  -4.225  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.780   6.734  -2.923  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.831   7.237  -2.094  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.028   8.111  -2.387  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.863   6.581  -0.747  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.738   7.008   0.153  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.820   5.685  -0.425  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.986   4.965   0.881  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.369   4.938   1.205  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.408   3.535   0.879  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.815   2.586  -0.283  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.347   2.406  -0.320  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.053   1.190  -0.273  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.481   0.355   0.966  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.475   0.382  -1.544  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.296  -0.496  -1.844  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.297  -1.359  -2.707  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.123  -0.112  -1.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.020  -0.844  -0.738  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.233  -2.222  -1.314  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.612  -3.254  -0.249  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.805  -2.773   0.600  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.479  -3.903   1.469  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.507  -4.649   2.407  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.069  -4.990   0.525  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.646  -3.304   2.306  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.783  -3.011   1.489  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.259  -2.037   3.064  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.690  -0.953   2.146  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.449  -1.405   1.320  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.247  -1.527   2.289  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.093  -0.331   0.184  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.266  -0.193  -0.642  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.815   1.101   0.722  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.669   1.446   0.885  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.463   1.258  -0.426  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.020   2.321  -1.464  0.00  0.00           C+0
HETATM   38  H   UNK     0       2.833   7.139  -4.732  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.993   8.394  -4.161  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.583   6.849  -4.806  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.664   6.409   1.063  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.776   6.908  -0.363  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.865   8.055   0.449  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.579   5.430  -1.163  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.509   5.518   1.696  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.680   5.860   1.220  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.677   3.065   1.832  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.325   3.655   0.871  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.551   3.083  -1.224  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.660   1.654  -1.050  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.742   2.114   0.659  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.843   3.333  -0.620  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.554   0.134   0.951  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.273   0.877   1.904  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.967  -0.612   1.006  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.641   1.032  -2.410  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.359  -0.240  -1.374  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.626  -2.626  -1.851  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.043  -2.148  -2.051  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.258  -3.472   0.380  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.855  -4.185  -0.771  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.584  -2.519  -0.134  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.215  -4.066   3.280  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.600  -4.971   1.888  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.980  -5.555   2.807  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.715  -5.681   1.080  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.285  -5.595   0.059  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.671  -4.551  -0.278  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.993  -4.048   3.033  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.514  -2.386   0.793  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.543  -2.270   3.859  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.149  -1.627   3.557  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.486  -0.608   1.476  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.441  -0.094   2.779  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.690  -1.756   1.774  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.097  -0.594   2.843  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.387  -2.287   3.053  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.987   0.223  -1.477  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.312   1.271   1.682  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.277   1.844   0.058  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.728   2.478   1.239  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.080   0.832   1.689  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.117   3.336  -1.063  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.026   2.192  -1.764  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.610   2.274  -2.385  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    7    3    6                                                  
CONECT    6    5   41   42   43                                             
CONECT    7    5    8   44                                                  
CONECT    8   10    7    9   45                                             
CONECT    9    8   46                                                       
CONECT   10    8   11   47   48                                             
CONECT   11   12   13   10   49                                             
CONECT   12   11   50   51   52                                             
CONECT   13   11   14   36   15                                             
CONECT   14   13   53   54   55                                             
CONECT   15   16   13   56   57                                             
CONECT   16   18   15   17                                                  
CONECT   17   16                                                            
CONECT   18   36   16   19                                                  
CONECT   19   20   32   18                                                  
CONECT   20   21   19   58   59                                             
CONECT   21   20   22   60   61                                             
CONECT   22   23   30   21   62                                             
CONECT   23   22   26   24   25                                             
CONECT   24   23   63   64   65                                             
CONECT   25   23   66   67   68                                             
CONECT   26   23   28   27   69                                             
CONECT   27   26   70                                                       
CONECT   28   29   26   71   72                                             
CONECT   29   30   28   73   74                                             
CONECT   30   29   22   31   32                                             
CONECT   31   30   75   76   77                                             
CONECT   32   19   30   34   33                                             
CONECT   33   32   78                                                       
CONECT   34   35   32   79   80                                             
CONECT   35   36   34   81   82                                             
CONECT   36   35   37   18   13                                             
CONECT   37   36   83   84   85                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   37                                                            
CONECT   84   37                                                            
CONECT   85   37                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  176    0
END

RDKit          3D

85 88  0  0  0  0  0  0  0  0999 V2000
    3.7857    7.3214   -4.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7797    6.7341   -2.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7379    7.0083    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201    5.6854   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856    4.9649    0.8809 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.8150    2.5859   -0.2827 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.0527    1.1899   -0.2730 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4812    0.3549    0.9658 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
Methyl (2E,4R,6R)-6-[(1S,2S,5R,7S,14S,15S)-1,5-dihydroxy-2,6,6,14,15-pentamethyl-12-oxotetracyclo[8.7.0.0,.0,]heptadec-10-en-14-yl]-4-hydroxy-2-methylhept-2-enoic acid	Generator

Chemical Formula

C₃₁H₄₈O₆

Average Mass

516.7190 Da

Monoisotopic Mass

516.34509 Da

IUPAC Name

methyl (2E,4R,6R)-6-[(1S,2S,5R,7S,14S,15S)-1,5-dihydroxy-2,6,6,14,15-pentamethyl-12-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-14-yl]-4-hydroxy-2-methylhept-2-enoate

Traditional Name

methyl (2E,4R,6R)-6-[(1S,2S,5R,7S,14S,15S)-1,5-dihydroxy-2,6,6,14,15-pentamethyl-12-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-14-yl]-4-hydroxy-2-methylhept-2-enoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C(\[H])=C(\C(=O)OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C(=O)C2=C3C([H])([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(O[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C31H48O6/c1-18(26(35)37-8)15-20(32)16-19(2)30(7)17-22(33)25-21-9-10-23-27(3,4)24(34)11-12-28(23,5)31(21,36)14-13-29(25,30)6/h15,19-20,23-24,32,34,36H,9-14,16-17H2,1-8H3/b18-15+/t19-,20+,23+,24-,28+,29-,30+,31-/m1/s1

InChI Key

KBXSUISTRQPBIX-FAQJMFMZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Garcinia hombroniana	JEOL database	Klaiklay, S., et al, Phytochemistry 85, 161 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Dihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Dihydroxy bile acid, alcohol, or derivatives
23-hydroxysteroid
3-hydroxysteroid
Hydroxysteroid
15-oxosteroid
Oxosteroid
3-alpha-hydroxysteroid
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tertiary alcohol
Ketone
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	4.08	ALOGPS
logP	4.38	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	13.74	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	144.61 m³·mol⁻¹	ChemAxon
Polarizability	58.72 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58825974

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71546258

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Klaiklay, S., et al. (2013). Klaiklay, S., et al, Phytochemistry 85, 161 (2013) . Phytochem..

Showing NP-Card for garcihombronane L (NP0041959)

MOL for NP0041959 (garcihombronane L)

3D MOL for NP0041959 (garcihombronane L)

3D SDF for NP0041959 (garcihombronane L)

3D-SDF for NP0041959 (garcihombronane L)

PDB for NP0041959 (garcihombronane L)

3D PDB for NP0041959 (garcihombronane L)

SMILES for NP0041959 (garcihombronane L)

INCHI for NP0041959 (garcihombronane L)

Structure for NP0041959 (garcihombronane L)

3D Structure for NP0041959 (garcihombronane L)