NP-MRD: Showing NP-Card for Gilvsin B (NP0008339)

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Record Information

Version

1.0

Created at

2020-12-09 05:57:10 UTC

Updated at

2021-07-15 17:00:09 UTC

NP-MRD ID

NP0008339

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gilvsin B

Provided By

NPAtlas

Description

(2S,5S,6S,7R,11R,14R,15R)-5-hydroxy-14-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-ene-6-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Gilvsin B is found in Phellinus gilvus and Phellinus. It was first documented in 2009 (PMID: 19261312). Based on a literature review very few articles have been published on (2S,5S,6S,7R,11R,14R,15R)-5-hydroxy-14-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-ene-6-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119553D          

 85 88  0  0  0  0            999 V2000
    6.6607   -1.3413   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445   -0.1512   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050    0.0578    0.0224 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3715   -1.2325    0.3961 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2602   -1.9571    1.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374   -1.0430    1.1343 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2045   -0.2739    2.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.6430    0.1578 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8859   -1.7464   -0.8853 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3733   -2.0026   -0.9955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1491   -0.6636   -0.6695 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1336    0.2756   -1.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -0.5905   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    0.3067    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    1.3255    1.1124 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3586    1.1365    0.7946 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6537   -0.3276    0.6072 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0818   -1.1898    1.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159    0.2942    0.9514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4961   -0.8263    1.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969    1.5541    1.6314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6847    2.4382    0.7802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9202    1.6878    0.3404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8233    1.5493    1.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370    0.3669   -0.3053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5188   -0.7270    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0761    0.4736   -1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2160    0.3945   -2.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4195    0.6582   -2.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039    0.0418   -0.2799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9252   -1.3934   -0.7414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4896   -1.5182   -1.0982 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0640    1.0378   -1.1454 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2421    1.9786   -2.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5047    1.7931    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5948   -1.4631   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1627   -2.2667   -0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3290    0.6380    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523    0.7046   -0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2238   -1.8195   -0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0629   -2.9314    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854   -2.1037    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2438   -0.4753    2.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    0.8205    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316   -0.5548    3.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052    0.2659   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075   -1.4095   -1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035   -2.6793   -0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013   -2.8164   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302   -2.3403   -2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    0.5430   -1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843   -0.2695   -2.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706    1.1381   -1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844    2.3237    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    1.2530    2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629    1.6172    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741    1.6651   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191   -1.8994    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -0.6163    2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -1.8568    2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151   -0.5011    2.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4984   -0.8846    2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948   -1.7765    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622    2.1951    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3664    1.3306    2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0081    3.2851    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044    2.8367   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4463    2.3580   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7023    1.2711    1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6304   -0.6421    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2559   -1.7257   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5574   -0.5309   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0319    1.1016   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7215    0.6673   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5391   -1.5501   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2706   -2.1404    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   -2.5754   -0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3687   -1.2843   -2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    0.7392   -1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9355    2.6673   -2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6647    1.4411   -2.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    2.6128   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9996    1.0800    0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2430    2.5613   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6435    2.2543    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 14 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 17  8  1  0  0  0  0
 30 19  1  0  0  0  0
 17 11  1  0  0  0  0
 32 13  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  6  0  0  0
  5 41  1  0  0  0  0
  6 42  1  1  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 46  1  6  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  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
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 20 61  1  0  0  0  0
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 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 68  1  6  0  0  0
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 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 29 73  1  0  0  0  0
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 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
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 33 79  1  6  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
M  END

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
    6.6607   -1.3413   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445   -0.1512   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050    0.0578    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715   -1.2325    0.3961 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2602   -1.9571    1.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374   -1.0430    1.1343 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2045   -0.2739    2.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.6430    0.1578 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8859   -1.7464   -0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733   -2.0026   -0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491   -0.6636   -0.6695 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1336    0.2756   -1.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -0.5905   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    0.3067    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    1.3255    1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586    1.1365    0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4159    0.2942    0.9514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4961   -0.8263    1.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969    1.5541    1.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6847    2.4382    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9202    1.6878    0.3404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8233    1.5493    1.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370    0.3669   -0.3053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5188   -0.7270    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0761    0.4736   -1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2160    0.3945   -2.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4195    0.6582   -2.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039    0.0418   -0.2799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9252   -1.3934   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896   -1.5182   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    1.0378   -1.1454 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2421    1.9786   -2.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5047    1.7931    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5948   -1.4631   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2438   -0.4753    2.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    0.8205    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316   -0.5548    3.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052    0.2659   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075   -1.4095   -1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035   -2.6793   -0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1302   -2.3403   -2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    0.5430   -1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843   -0.2695   -2.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706    1.1381   -1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844    2.3237    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    1.2530    2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629    1.6172    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741    1.6651   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191   -1.8994    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -0.6163    2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -1.8568    2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151   -0.5011    2.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4984   -0.8846    2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948   -1.7765    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622    2.1951    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3664    1.3306    2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0081    3.2851    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044    2.8367   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4463    2.3580   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7023    1.2711    1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6304   -0.6421    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2559   -1.7257   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5574   -0.5309   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0319    1.1016   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7215    0.6673   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5391   -1.5501   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2706   -2.1404    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   -2.5754   -0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3687   -1.2843   -2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    0.7392   -1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9355    2.6673   -2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6647    1.4411   -2.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    2.6128   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9996    1.0800    0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2430    2.5613   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6435    2.2543    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 14 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  6
 27 28  2  0
 27 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
  2 33  1  0
 33 34  1  0
 33 35  1  0
 17  8  1  0
 30 19  1  0
 17 11  1  0
 32 13  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  6
  5 41  1  0
  6 42  1  1
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  6
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  6
 24 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 29 73  1  0
 30 74  1  6
 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  6
 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
M  END


  Mrv1652307012119553D          

 85 88  0  0  0  0            999 V2000
    6.6607   -1.3413   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445   -0.1512   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050    0.0578    0.0224 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3715   -1.2325    0.3961 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2602   -1.9571    1.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374   -1.0430    1.1343 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2045   -0.2739    2.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.6430    0.1578 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8859   -1.7464   -0.8853 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3733   -2.0026   -0.9955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1491   -0.6636   -0.6695 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1336    0.2756   -1.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -0.5905   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    0.3067    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    1.3255    1.1124 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3586    1.1365    0.7946 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6537   -0.3276    0.6072 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0818   -1.1898    1.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159    0.2942    0.9514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4961   -0.8263    1.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969    1.5541    1.6314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6847    2.4382    0.7802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9202    1.6878    0.3404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8233    1.5493    1.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370    0.3669   -0.3053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5188   -0.7270    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0761    0.4736   -1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2160    0.3945   -2.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4195    0.6582   -2.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039    0.0418   -0.2799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9252   -1.3934   -0.7414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4896   -1.5182   -1.0982 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0640    1.0378   -1.1454 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2421    1.9786   -2.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5047    1.7931    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5948   -1.4631   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1627   -2.2667   -0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3290    0.6380    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523    0.7046   -0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2238   -1.8195   -0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0629   -2.9314    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854   -2.1037    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2438   -0.4753    2.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    0.8205    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316   -0.5548    3.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052    0.2659   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075   -1.4095   -1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035   -2.6793   -0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013   -2.8164   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302   -2.3403   -2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    0.5430   -1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843   -0.2695   -2.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706    1.1381   -1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844    2.3237    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    1.2530    2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629    1.6172    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741    1.6651   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191   -1.8994    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -0.6163    2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -1.8568    2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151   -0.5011    2.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4984   -0.8846    2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948   -1.7765    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622    2.1951    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3664    1.3306    2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0081    3.2851    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044    2.8367   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4463    2.3580   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7023    1.2711    1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6304   -0.6421    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2559   -1.7257   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5574   -0.5309   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0319    1.1016   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7215    0.6673   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5391   -1.5501   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2706   -2.1404    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   -2.5754   -0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3687   -1.2843   -2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    0.7392   -1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9355    2.6673   -2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6647    1.4411   -2.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    2.6128   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9996    1.0800    0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2430    2.5613   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6435    2.2543    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 14 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 17  8  1  0  0  0  0
 30 19  1  0  0  0  0
 17 11  1  0  0  0  0
 32 13  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  6  0  0  0
  5 41  1  0  0  0  0
  6 42  1  1  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 46  1  6  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  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
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 68  1  6  0  0  0
 24 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  6  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  6  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008339

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]12[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O4/c1-18(2)19(3)17-24(32)20(4)21-11-15-30(7)23-9-10-25-28(5,22(23)12-16-29(21,30)6)14-13-26(33)31(25,8)27(34)35/h18,20-21,24-26,32-33H,3,9-17H2,1-2,4-8H3,(H,34,35)/t20-,21+,24+,25+,26-,28+,29+,30-,31-/m0/s1

> <INCHI_KEY>
JJLVOTNDHUXPOI-CQMJDCMLSA-N

> <FORMULA>
C31H50O4

> <MOLECULAR_WEIGHT>
486.737

> <EXACT_MASS>
486.37091009

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
58.76789873514048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,6S,7R,11R,14R,15R)-5-hydroxy-14-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
5.934553089666668

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.716008809602158

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.62310872785646

> <JCHEM_PKA_STRONGEST_BASIC>
-0.734715253691118

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
141.33049999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6S,7R,11R,14R,15R)-5-hydroxy-14-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
    6.6607   -1.3413   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445   -0.1512   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050    0.0578    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2602   -1.9571    1.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374   -1.0430    1.1343 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2045   -0.2739    2.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.6430    0.1578 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8859   -1.7464   -0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733   -2.0026   -0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491   -0.6636   -0.6695 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1336    0.2756   -1.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -0.5905   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    0.3067    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    1.3255    1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586    1.1365    0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537   -0.3276    0.6072 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0818   -1.1898    1.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159    0.2942    0.9514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4961   -0.8263    1.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969    1.5541    1.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6847    2.4382    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9202    1.6878    0.3404 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.6370    0.3669   -0.3053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5188   -0.7270    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0761    0.4736   -1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2160    0.3945   -2.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4195    0.6582   -2.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039    0.0418   -0.2799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9252   -1.3934   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896   -1.5182   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    1.0378   -1.1454 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2421    1.9786   -2.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5047    1.7931    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5948   -1.4631   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1627   -2.2667   -0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3290    0.6380    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523    0.7046   -0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2238   -1.8195   -0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0629   -2.9314    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854   -2.1037    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2438   -0.4753    2.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    0.8205    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316   -0.5548    3.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052    0.2659   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075   -1.4095   -1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035   -2.6793   -0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013   -2.8164   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302   -2.3403   -2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    0.5430   -1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843   -0.2695   -2.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706    1.1381   -1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844    2.3237    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    1.2530    2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629    1.6172    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741    1.6651   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191   -1.8994    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -0.6163    2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -1.8568    2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151   -0.5011    2.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4984   -0.8846    2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948   -1.7765    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622    2.1951    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3664    1.3306    2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0081    3.2851    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044    2.8367   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4463    2.3580   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7023    1.2711    1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6304   -0.6421    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2559   -1.7257   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5574   -0.5309   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0319    1.1016   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7215    0.6673   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5391   -1.5501   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2706   -2.1404    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   -2.5754   -0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3687   -1.2843   -2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    0.7392   -1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9355    2.6673   -2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6647    1.4411   -2.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    2.6128   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9996    1.0800    0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2430    2.5613   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6435    2.2543    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 14 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  6
 27 28  2  0
 27 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
  2 33  1  0
 33 34  1  0
 33 35  1  0
 17  8  1  0
 30 19  1  0
 17 11  1  0
 32 13  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  6
  5 41  1  0
  6 42  1  1
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  6
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  6
 24 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 29 73  1  0
 30 74  1  6
 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  6
 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       6.661  -1.341  -1.077  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.245  -0.151  -0.739  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.005   0.058   0.022  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.372  -1.232   0.396  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.260  -1.957   1.194  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.037  -1.043   1.134  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.204  -0.274   2.378  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.019  -0.643   0.158  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.886  -1.746  -0.885  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.373  -2.003  -0.996  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.149  -0.664  -0.670  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.134   0.276  -1.794  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.596  -0.591  -0.377  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.972   0.307   0.511  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.093   1.325   1.112  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.359   1.137   0.795  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.654  -0.328   0.607  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.082  -1.190   1.684  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.416   0.294   0.951  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.496  -0.826   1.967  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.797   1.554   1.631  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.685   2.438   0.780  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.920   1.688   0.340  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.823   1.549   1.421  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.637   0.367  -0.305  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.519  -0.727   0.282  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.076   0.474  -1.748  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.216   0.395  -2.642  0.00  0.00           O+0
HETATM   29  O   UNK     0      -7.420   0.658  -2.060  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.204   0.042  -0.280  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.925  -1.393  -0.741  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.490  -1.518  -1.098  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.064   1.038  -1.145  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.242   1.979  -2.008  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.505   1.793   0.075  0.00  0.00           C+0
HETATM   36  H   UNK     0       7.595  -1.463  -1.647  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.163  -2.267  -0.854  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.329   0.638   0.944  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.352   0.705  -0.614  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.224  -1.819  -0.531  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.063  -2.931   1.177  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.785  -2.104   1.458  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.244  -0.475   2.776  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.146   0.821   2.281  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.532  -0.555   3.215  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.405   0.266  -0.394  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.208  -1.410  -1.892  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.404  -2.679  -0.576  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.101  -2.816  -0.309  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.130  -2.340  -2.023  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.173   0.543  -1.961  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.184  -0.270  -2.733  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.571   1.138  -1.749  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.384   2.324   0.718  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.182   1.253   2.225  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.963   1.617   1.578  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.574   1.665  -0.155  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.719  -1.899   1.319  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.413  -0.616   2.494  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.880  -1.857   2.063  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.815  -0.501   2.811  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.498  -0.885   2.438  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.095  -1.777   1.621  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.962   2.195   1.978  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.366   1.331   2.585  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.008   3.285   1.417  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.104   2.837  -0.053  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.446   2.358  -0.369  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.702   1.271   1.056  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.630  -0.642   1.381  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.256  -1.726  -0.085  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.557  -0.531  -0.120  0.00  0.00           H+0
HETATM   73  H   UNK     0      -8.032   1.102  -1.410  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.721   0.667  -1.095  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.539  -1.550  -1.643  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.271  -2.140   0.003  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.137  -2.575  -0.984  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.369  -1.284  -2.196  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.945   0.739  -1.721  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.936   2.667  -2.532  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.665   1.441  -2.783  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.593   2.613  -1.351  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.000   1.080   0.764  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.243   2.561  -0.218  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.644   2.254   0.597  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2    1    3   33                                                  
CONECT    3    2    4   38   39                                             
CONECT    4    3    5    6   40                                             
CONECT    5    4   41                                                       
CONECT    6    4    7    8   42                                             
CONECT    7    6   43   44   45                                             
CONECT    8    6    9   17   46                                             
CONECT    9    8   10   47   48                                             
CONECT   10    9   11   49   50                                             
CONECT   11   10   12   13   17                                             
CONECT   12   11   51   52   53                                             
CONECT   13   11   14   32                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   54   55                                             
CONECT   16   15   17   56   57                                             
CONECT   17   16   18    8   11                                             
CONECT   18   17   58   59   60                                             
CONECT   19   14   20   21   30                                             
CONECT   20   19   61   62   63                                             
CONECT   21   19   22   64   65                                             
CONECT   22   21   23   66   67                                             
CONECT   23   22   24   25   68                                             
CONECT   24   23   69                                                       
CONECT   25   23   26   27   30                                             
CONECT   26   25   70   71   72                                             
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   73                                                       
CONECT   30   25   31   19   74                                             
CONECT   31   30   32   75   76                                             
CONECT   32   31   13   77   78                                             
CONECT   33    2   34   35   79                                             
CONECT   34   33   80   81   82                                             
CONECT   35   33   83   84   85                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
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
    6.6607   -1.3413   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445   -0.1512   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050    0.0578    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715   -1.2325    0.3961 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2602   -1.9571    1.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374   -1.0430    1.1343 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2045   -0.2739    2.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.6430    0.1578 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8859   -1.7464   -0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733   -2.0026   -0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491   -0.6636   -0.6695 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1336    0.2756   -1.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -0.5905   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    0.3067    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3586    1.1365    0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537   -0.3276    0.6072 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0818   -1.1898    1.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159    0.2942    0.9514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4961   -0.8263    1.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969    1.5541    1.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6847    2.4382    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9202    1.6878    0.3404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8233    1.5493    1.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370    0.3669   -0.3053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5188   -0.7270    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0761    0.4736   -1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2160    0.3945   -2.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4195    0.6582   -2.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039    0.0418   -0.2799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9252   -1.3934   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896   -1.5182   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    1.0378   -1.1454 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2421    1.9786   -2.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1013   -2.8164   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1726    0.5430   -1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3844    2.3237    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    1.2530    2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629    1.6172    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741    1.6651   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191   -1.8994    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -0.6163    2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -1.8568    2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151   -0.5011    2.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4984   -0.8846    2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948   -1.7765    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622    2.1951    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3664    1.3306    2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0081    3.2851    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044    2.8367   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4463    2.3580   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7023    1.2711    1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6304   -0.6421    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2559   -1.7257   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5574   -0.5309   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0319    1.1016   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7215    0.6673   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5391   -1.5501   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2706   -2.1404    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   -2.5754   -0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9451    0.7392   -1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9355    2.6673   -2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6647    1.4411   -2.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    2.6128   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9996    1.0800    0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2430    2.5613   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6435    2.2543    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
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 11 12  1  6
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 13 14  2  0
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 15 16  1  0
 16 17  1  0
 17 18  1  1
 14 19  1  0
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 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
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 25 30  1  0
 30 31  1  0
 31 32  1  0
  2 33  1  0
 33 34  1  0
 33 35  1  0
 17  8  1  0
 30 19  1  0
 17 11  1  0
 32 13  1  0
  1 36  1  0
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  3 38  1  0
  3 39  1  0
  4 40  1  6
  5 41  1  0
  6 42  1  1
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  6
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  9 48  1  0
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 12 51  1  0
 12 52  1  0
 12 53  1  0
 15 54  1  0
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 18 58  1  0
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 29 73  1  0
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 31 76  1  0
 32 77  1  0
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 33 79  1  6
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 34 82  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,5S,6S,7R,11R,14R,15R)-5-Hydroxy-14-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-ene-6-carboxylate	Generator

Chemical Formula

C₃₁H₅₀O₄

Average Mass

486.7370 Da

Monoisotopic Mass

486.37091 Da

IUPAC Name

(2S,5S,6S,7R,11R,14R,15R)-5-hydroxy-14-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid

Traditional Name

(2S,5S,6S,7R,11R,14R,15R)-5-hydroxy-14-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)([C@@H]1CC3)C(O)=O

InChI Identifier

InChI=1S/C31H50O4/c1-18(2)19(3)17-24(32)20(4)21-11-15-30(7)23-9-10-25-28(5,22(23)12-16-29(21,30)6)14-13-26(33)31(25,8)27(34)35/h18,20-21,24-26,32-33H,3,9-17H2,1-2,4-8H3,(H,34,35)/t20-,21+,24+,25+,26-,28+,29+,30-,31-/m0/s1

InChI Key

JJLVOTNDHUXPOI-CQMJDCMLSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Fuscoporia gilva	Fungi	KNApSAcK
Phellinus	NPAtlas	19261312

Species Where Detected

Species Name	Source	Reference
Phellinus gilvus	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Trihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
22-hydroxysteroid
4-carboxy steroid
Steroid acid
3-hydroxysteroid
14-alpha-methylsteroid
15-hydroxysteroid
Hydroxysteroid
3-beta-hydroxysteroid
Steroid
Beta-hydroxy acid
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alcohol
Organic oxide
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
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	5.61	ALOGPS
logP	5.93	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-0.73	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	141.33 m³·mol⁻¹	ChemAxon
Polarizability	58.77 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

NPAtlas ID

NPA011239

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441166

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42611992

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu HK, Tsai TH, Chang TT, Chou CJ, Lin LC: Lanostane-triterpenoids from the fungus Phellinus gilvus. Phytochemistry. 2009 Mar;70(4):558-63. doi: 10.1016/j.phytochem.2009.01.015. Epub 2009 Mar 2. [PubMed:19261312 ]

Showing NP-Card for Gilvsin B (NP0008339)

MOL for NP0008339 (Gilvsin B)

3D MOL for NP0008339 (Gilvsin B)

3D SDF for NP0008339 (Gilvsin B)

3D-SDF for NP0008339 (Gilvsin B)

PDB for NP0008339 (Gilvsin B)

3D PDB for NP0008339 (Gilvsin B)

SMILES for NP0008339 (Gilvsin B)

INCHI for NP0008339 (Gilvsin B)

Structure for NP0008339 (Gilvsin B)

3D Structure for NP0008339 (Gilvsin B)