NP-MRD: Showing NP-Card for Libertalide A (NP0017111)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 01:54:54 UTC

Updated at

2021-07-15 17:24:35 UTC

NP-MRD ID

NP0017111

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Libertalide A

Provided By

NPAtlas

Description

Libertalide A belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Libertalide A is found in Unknown-fungus sp. Based on a literature review very few articles have been published on Libertalide A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104203D          

 51 52  0  0  0  0            999 V2000
    4.3614    3.3027   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973    1.9430    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4711    1.6668    0.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892    0.9138   -0.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071   -0.3712    0.5100 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7569   -1.3539    0.1123 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3954   -0.9471    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438   -0.5607    1.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -0.9841   -0.3157 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4625    0.0035   -1.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839   -0.4815    0.4730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7885    0.8843    1.0550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7261    1.8976    0.3957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1773    1.5748    0.6044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7319    2.2104    1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9586    2.0202   -0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439    0.0483    0.6063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2496   -0.4629   -0.3138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5308   -1.8180   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111   -2.6089   -1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -2.2957   -0.9398 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5455   -3.4858   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648   -2.3402   -2.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269    4.0845    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    3.3140   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3693    3.5719   -0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011   -0.2422    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7985   -0.7279    0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -2.2903    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014   -1.6598   -0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205   -0.3401   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720    1.0113   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268   -0.0149   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295   -1.1935    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227    1.2927    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818    0.9037    2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    2.8579    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626    2.0296   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7640    1.8470    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281    2.0122    2.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8142    3.3066    1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100    1.3716   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713   -0.2582    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3518   -0.2526    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154    0.2042   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701   -2.1522   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526   -3.6060   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755   -3.6770   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -4.3920   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -3.4596    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   -2.2965   -2.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 21  9  1  0  0  0  0
 18 11  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  1  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  6  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  END

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
    4.3614    3.3027   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973    1.9430    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4711    1.6668    0.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892    0.9138   -0.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071   -0.3712    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569   -1.3539    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954   -0.9471    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438   -0.5607    1.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -0.9841   -0.3157 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4625    0.0035   -1.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839   -0.4815    0.4730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7885    0.8843    1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    1.8976    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773    1.5748    0.6044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7319    2.2104    1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9586    2.0202   -0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439    0.0483    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2496   -0.4629   -0.3138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5308   -1.8180   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111   -2.6089   -1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -2.2957   -0.9398 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5455   -3.4858   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648   -2.3402   -2.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269    4.0845    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    3.3140   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3693    3.5719   -0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011   -0.2422    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7985   -0.7279    0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -2.2903    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014   -1.6598   -0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205   -0.3401   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720    1.0113   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268   -0.0149   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295   -1.1935    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227    1.2927    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818    0.9037    2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    2.8579    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626    2.0296   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7640    1.8470    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281    2.0122    2.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8142    3.3066    1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100    1.3716   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713   -0.2582    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3518   -0.2526    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154    0.2042   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701   -2.1522   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526   -3.6060   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755   -3.6770   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -4.3920   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -3.4596    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   -2.2965   -2.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9  7  1  1
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  6
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  6
 21  9  1  0
 18 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  1
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  6
 19 46  1  0
 20 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
M  END


  Mrv1652306242104203D          

 51 52  0  0  0  0            999 V2000
    4.3614    3.3027   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973    1.9430    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4711    1.6668    0.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892    0.9138   -0.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071   -0.3712    0.5100 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7569   -1.3539    0.1123 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3954   -0.9471    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438   -0.5607    1.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -0.9841   -0.3157 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4625    0.0035   -1.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839   -0.4815    0.4730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7885    0.8843    1.0550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7261    1.8976    0.3957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1773    1.5748    0.6044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7319    2.2104    1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9586    2.0202   -0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439    0.0483    0.6063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2496   -0.4629   -0.3138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5308   -1.8180   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111   -2.6089   -1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -2.2957   -0.9398 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5455   -3.4858   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648   -2.3402   -2.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269    4.0845    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    3.3140   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3693    3.5719   -0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011   -0.2422    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7985   -0.7279    0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -2.2903    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014   -1.6598   -0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205   -0.3401   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720    1.0113   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268   -0.0149   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295   -1.1935    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227    1.2927    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818    0.9037    2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    2.8579    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626    2.0296   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7640    1.8470    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281    2.0122    2.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8142    3.3066    1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100    1.3716   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713   -0.2582    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3518   -0.2526    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154    0.2042   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701   -2.1522   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526   -3.6060   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755   -3.6770   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -4.3920   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -3.4596    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   -2.2965   -2.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 21  9  1  0  0  0  0
 18 11  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  1  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  6  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0017111

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O5/c1-12(19)23-10-7-15(20)18(4)14-6-8-16(2,21)11-13(14)5-9-17(18,3)22/h5,9,13-14,21-22H,6-8,10-11H2,1-4H3/t13-,14-,16+,17+,18-/m0/s1

> <INCHI_KEY>
BGIMHGNGLYDQMW-TVNOUSRMSA-N

> <FORMULA>
C18H28O5

> <MOLECULAR_WEIGHT>
324.417

> <EXACT_MASS>
324.193674002

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.689136261605256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropyl acetate

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.373745594666667

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.44993838498834

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.018491219514399

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9494590906121284

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
87.37209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]-3-oxopropyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
    4.3614    3.3027   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973    1.9430    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4711    1.6668    0.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892    0.9138   -0.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071   -0.3712    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569   -1.3539    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954   -0.9471    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438   -0.5607    1.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -0.9841   -0.3157 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4625    0.0035   -1.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839   -0.4815    0.4730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7885    0.8843    1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    1.8976    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773    1.5748    0.6044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7319    2.2104    1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9586    2.0202   -0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439    0.0483    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2496   -0.4629   -0.3138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5308   -1.8180   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111   -2.6089   -1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -2.2957   -0.9398 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5455   -3.4858   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648   -2.3402   -2.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269    4.0845    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    3.3140   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3693    3.5719   -0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011   -0.2422    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7985   -0.7279    0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -2.2903    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014   -1.6598   -0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205   -0.3401   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720    1.0113   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268   -0.0149   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295   -1.1935    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227    1.2927    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818    0.9037    2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    2.8579    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626    2.0296   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7640    1.8470    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281    2.0122    2.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8142    3.3066    1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100    1.3716   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713   -0.2582    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3518   -0.2526    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154    0.2042   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701   -2.1522   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526   -3.6060   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755   -3.6770   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -4.3920   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -3.4596    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   -2.2965   -2.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9  7  1  1
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  6
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  6
 21  9  1  0
 18 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  1
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  6
 19 46  1  0
 20 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       4.361   3.303  -0.416  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.497   1.943   0.160  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.471   1.667   0.913  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.589   0.914  -0.087  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.807  -0.371   0.510  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.757  -1.354   0.112  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.395  -0.947   0.554  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.344  -0.561   1.734  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.198  -0.984  -0.316  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.463   0.004  -1.470  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.984  -0.482   0.473  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.789   0.884   1.055  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.726   1.898   0.396  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.177   1.575   0.604  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.732   2.210   1.834  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.959   2.020  -0.482  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.344   0.048   0.606  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.250  -0.463  -0.314  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.531  -1.818  -0.821  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.511  -2.609  -1.090  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.074  -2.296  -0.940  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.546  -3.486  -0.234  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.465  -2.340  -2.248  0.00  0.00           O+0
HETATM   24  H   UNK     0       4.127   4.085   0.321  0.00  0.00           H+0
HETATM   25  H   UNK     0       3.690   3.314  -1.297  0.00  0.00           H+0
HETATM   26  H   UNK     0       5.369   3.572  -0.829  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.801  -0.242   1.603  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.798  -0.728   0.171  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.984  -2.290   0.714  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.801  -1.660  -0.946  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.321  -0.340  -2.050  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.672   1.011  -1.057  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.427  -0.015  -2.132  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.129  -1.194   1.321  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.223   1.293   0.999  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.082   0.904   2.146  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.510   2.858   0.953  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.463   2.030  -0.661  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.764   1.847   1.988  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.128   2.012   2.747  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.814   3.307   1.623  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.910   1.372  -1.243  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.171  -0.258   1.675  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.352  -0.253   0.293  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.215   0.204  -1.198  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.570  -2.152  -0.967  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.753  -3.606  -1.466  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.575  -3.677  -0.572  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.039  -4.392  -0.594  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.387  -3.460   0.850  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.239  -2.297  -2.924  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   27   28                                             
CONECT    6    5    7   29   30                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   21                                             
CONECT   10    9   31   32   33                                             
CONECT   11    9   12   18   34                                             
CONECT   12   11   13   35   36                                             
CONECT   13   12   14   37   38                                             
CONECT   14   13   15   16   17                                             
CONECT   15   14   39   40   41                                             
CONECT   16   14   42                                                       
CONECT   17   14   18   43   44                                             
CONECT   18   17   19   11   45                                             
CONECT   19   18   20   46                                                  
CONECT   20   19   21   47                                                  
CONECT   21   20   22   23    9                                             
CONECT   22   21   48   49   50                                             
CONECT   23   21   51                                                       
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    5                                                            
CONECT   28    5                                                            
CONECT   29    6                                                            
CONECT   30    6                                                            
CONECT   31   10                                                            
CONECT   32   10                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   13                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   22                                                            
CONECT   49   22                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  104    0
END

RDKit          3D

51 52  0  0  0  0  0  0  0  0999 V2000
    4.3614    3.3027   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973    1.9430    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4711    1.6668    0.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892    0.9138   -0.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071   -0.3712    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569   -1.3539    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954   -0.9471    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438   -0.5607    1.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -0.9841   -0.3157 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4625    0.0035   -1.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839   -0.4815    0.4730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7885    0.8843    1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    1.8976    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773    1.5748    0.6044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7319    2.2104    1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9586    2.0202   -0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439    0.0483    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2496   -0.4629   -0.3138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5308   -1.8180   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111   -2.6089   -1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -2.2957   -0.9398 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5455   -3.4858   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648   -2.3402   -2.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269    4.0845    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    3.3140   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3693    3.5719   -0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011   -0.2422    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7985   -0.7279    0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -2.2903    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014   -1.6598   -0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205   -0.3401   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720    1.0113   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268   -0.0149   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295   -1.1935    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227    1.2927    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818    0.9037    2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    2.8579    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626    2.0296   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7640    1.8470    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281    2.0122    2.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8142    3.3066    1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100    1.3716   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713   -0.2582    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3518   -0.2526    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154    0.2042   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701   -2.1522   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526   -3.6060   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755   -3.6770   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -4.3920   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -3.4596    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   -2.2965   -2.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9  7  1  1
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  6
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  6
 21  9  1  0
 18 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  1
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  6
 19 46  1  0
 20 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-[(1R,2R,4AR,6R,8as)-2,6-dihydroxy-1,2,6-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropyl acetic acid	Generator

Chemical Formula

C₁₈H₂₈O₅

Average Mass

324.4170 Da

Monoisotopic Mass

324.19367 Da

IUPAC Name

3-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropyl acetate

Traditional Name

3-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]-3-oxopropyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OCCC(=O)[C@]1(C)[C@H]2CC[C@@](C)(O)C[C@@H]2C=C[C@@]1(C)O

InChI Identifier

InChI=1S/C18H28O5/c1-12(19)23-10-7-15(20)18(4)14-6-8-16(2,21)11-13(14)5-9-17(18,3)22/h5,9,13-14,21-22H,6-8,10-11H2,1-4H3/t13-,14-,16+,17+,18-/m0/s1

InChI Key

BGIMHGNGLYDQMW-TVNOUSRMSA-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
Unknown-fungus sp.	NPAtlas	29048894

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Substituents

Tertiary alcohol
Cyclic alcohol
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
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	1.74	ALOGPS
logP	1.37	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	14.02	ChemAxon
pKa (Strongest Basic)	-0.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	87.37 m³·mol⁻¹	ChemAxon
Polarizability	35.69 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA022502

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439027

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589846

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Libertalide A (NP0017111)

MOL for NP0017111 (Libertalide A)

3D MOL for NP0017111 (Libertalide A)

3D SDF for NP0017111 (Libertalide A)

3D-SDF for NP0017111 (Libertalide A)

PDB for NP0017111 (Libertalide A)

3D PDB for NP0017111 (Libertalide A)

SMILES for NP0017111 (Libertalide A)

INCHI for NP0017111 (Libertalide A)

Structure for NP0017111 (Libertalide A)

3D Structure for NP0017111 (Libertalide A)