NP-MRD: Showing NP-Card for umbellacin A (NP0031912)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 22:51:45 UTC

Updated at

2021-06-30 00:00:47 UTC

NP-MRD ID

NP0031912

Secondary Accession Numbers

None

Natural Product Identification

Common Name

umbellacin A

Provided By

JEOL Database JEOL Logo

Description

Umbellacin 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 ). umbellacin A is found in Xenia umbellata. umbellacin A was first documented in 2006 (El-Gamal, A. A. H., et al.). Based on a literature review very few articles have been published on umbellacin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100513D          

 55 56  0  0  0  0            999 V2000
   -0.0929    5.0430    3.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563    3.9109    3.1254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3610    3.9530    1.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788    4.1528    3.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241    2.5975    3.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994    1.5053    2.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141    0.2990    3.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403   -0.8568    2.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -1.9107    3.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728   -2.9515    3.4472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388   -1.2470    1.4575 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9244   -1.1262    0.9892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2853   -2.0884   -0.1398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7154   -1.7779   -1.5534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9227   -1.4866   -2.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2178   -0.5497   -1.6139 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5932   -0.7224   -0.9447 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3837    0.3572   -1.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613   -2.0257   -1.4331 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3669   -3.2545   -1.3945 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0481   -3.0051   -2.1261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7587   -4.1766   -2.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5669   -0.4836    0.5927 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9689   -0.7406    1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995    0.0378    0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    5.0906    4.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779    4.9231    2.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088    6.0160    3.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582    3.8167    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896    3.1828    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150    4.9124    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8862    3.4267    3.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046    2.5779    4.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081    1.5250    1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518    0.3831    4.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271   -1.6914    4.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -2.3106    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870   -1.3798    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872   -0.1023    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828   -2.1128   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -3.1018    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -1.2928   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765   -0.6053   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   -2.3300   -2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    0.3521   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952   -0.3122   -2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352    0.4108   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849   -1.8792   -2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -2.2300   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   -3.5789   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873   -4.0974   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612   -2.8358   -3.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -4.9012   -2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071    0.5930    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503   -1.7142    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 14 21  1  0  0  0  0
  2  3  1  0  0  0  0
 21 20  1  0  0  0  0
  2  4  1  1  0  0  0
 23 11  1  0  0  0  0
  8  9  1  0  0  0  0
 11  8  1  0  0  0  0
  9 36  1  0  0  0  0
 11 12  1  0  0  0  0
  9 10  2  0  0  0  0
  8  7  2  0  0  0  0
 23 24  1  0  0  0  0
 23 17  1  0  0  0  0
 24 25  2  0  0  0  0
  7  6  1  0  0  0  0
 17 18  1  6  0  0  0
 14 13  1  0  0  0  0
 17 16  1  0  0  0  0
 14 16  1  0  0  0  0
  6  5  2  0  0  0  0
 14 15  1  6  0  0  0
 13 12  1  0  0  0  0
 21 22  1  0  0  0  0
  5  2  1  0  0  0  0
 17 19  1  0  0  0  0
 20 19  1  0  0  0  0
 24 55  1  0  0  0  0
 23 54  1  6  0  0  0
 11 37  1  1  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 21 52  1  6  0  0  0
  7 35  1  0  0  0  0
  6 34  1  0  0  0  0
  5 33  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
 18 47  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 22 53  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
M  END

     RDKit          3D

 55 56  0  0  0  0  0  0  0  0999 V2000
   -0.0929    5.0430    3.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563    3.9109    3.1254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3610    3.9530    1.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788    4.1528    3.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241    2.5975    3.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994    1.5053    2.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141    0.2990    3.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403   -0.8568    2.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -1.9107    3.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728   -2.9515    3.4472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388   -1.2470    1.4575 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9244   -1.1262    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853   -2.0884   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -1.7779   -1.5534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9227   -1.4866   -2.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2178   -0.5497   -1.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932   -0.7224   -0.9447 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3837    0.3572   -1.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613   -2.0257   -1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669   -3.2545   -1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481   -3.0051   -2.1261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7587   -4.1766   -2.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5669   -0.4836    0.5927 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9689   -0.7406    1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995    0.0378    0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    5.0906    4.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779    4.9231    2.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088    6.0160    3.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582    3.8167    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896    3.1828    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150    4.9124    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8862    3.4267    3.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046    2.5779    4.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081    1.5250    1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518    0.3831    4.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271   -1.6914    4.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -2.3106    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870   -1.3798    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872   -0.1023    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828   -2.1128   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -3.1018    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -1.2928   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765   -0.6053   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   -2.3300   -2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    0.3521   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952   -0.3122   -2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352    0.4108   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849   -1.8792   -2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -2.2300   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   -3.5789   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873   -4.0974   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612   -2.8358   -3.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -4.9012   -2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071    0.5930    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503   -1.7142    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
 14 21  1  0
  2  3  1  0
 21 20  1  0
  2  4  1  1
 23 11  1  0
  8  9  1  0
 11  8  1  0
  9 36  1  0
 11 12  1  0
  9 10  2  0
  8  7  2  0
 23 24  1  0
 23 17  1  0
 24 25  2  0
  7  6  1  0
 17 18  1  6
 14 13  1  0
 17 16  1  0
 14 16  1  0
  6  5  2  0
 14 15  1  6
 13 12  1  0
 21 22  1  0
  5  2  1  0
 17 19  1  0
 20 19  1  0
 24 55  1  0
 23 54  1  6
 11 37  1  1
 12 38  1  0
 12 39  1  0
 20 50  1  0
 20 51  1  0
 13 40  1  0
 13 41  1  0
 21 52  1  6
  7 35  1  0
  6 34  1  0
  5 33  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
 18 47  1  0
 16 45  1  0
 16 46  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 22 53  1  0
 19 48  1  0
 19 49  1  0
M  END


  Mrv1652306202100513D          

 55 56  0  0  0  0            999 V2000
   -0.0929    5.0430    3.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563    3.9109    3.1254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3610    3.9530    1.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788    4.1528    3.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241    2.5975    3.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994    1.5053    2.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141    0.2990    3.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403   -0.8568    2.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -1.9107    3.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728   -2.9515    3.4472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388   -1.2470    1.4575 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9244   -1.1262    0.9892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2853   -2.0884   -0.1398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7154   -1.7779   -1.5534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9227   -1.4866   -2.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2178   -0.5497   -1.6139 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5932   -0.7224   -0.9447 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3837    0.3572   -1.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613   -2.0257   -1.4331 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3669   -3.2545   -1.3945 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0481   -3.0051   -2.1261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7587   -4.1766   -2.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5669   -0.4836    0.5927 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9689   -0.7406    1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995    0.0378    0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    5.0906    4.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779    4.9231    2.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088    6.0160    3.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582    3.8167    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896    3.1828    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150    4.9124    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8862    3.4267    3.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046    2.5779    4.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081    1.5250    1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518    0.3831    4.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271   -1.6914    4.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -2.3106    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870   -1.3798    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872   -0.1023    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828   -2.1128   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -3.1018    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -1.2928   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765   -0.6053   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   -2.3300   -2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    0.3521   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952   -0.3122   -2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352    0.4108   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849   -1.8792   -2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -2.2300   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   -3.5789   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873   -4.0974   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612   -2.8358   -3.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -4.9012   -2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071    0.5930    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503   -1.7142    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 14 21  1  0  0  0  0
  2  3  1  0  0  0  0
 21 20  1  0  0  0  0
  2  4  1  1  0  0  0
 23 11  1  0  0  0  0
  8  9  1  0  0  0  0
 11  8  1  0  0  0  0
  9 36  1  0  0  0  0
 11 12  1  0  0  0  0
  9 10  2  0  0  0  0
  8  7  2  0  0  0  0
 23 24  1  0  0  0  0
 23 17  1  0  0  0  0
 24 25  2  0  0  0  0
  7  6  1  0  0  0  0
 17 18  1  6  0  0  0
 14 13  1  0  0  0  0
 17 16  1  0  0  0  0
 14 16  1  0  0  0  0
  6  5  2  0  0  0  0
 14 15  1  6  0  0  0
 13 12  1  0  0  0  0
 21 22  1  0  0  0  0
  5  2  1  0  0  0  0
 17 19  1  0  0  0  0
 20 19  1  0  0  0  0
 24 55  1  0  0  0  0
 23 54  1  6  0  0  0
 11 37  1  1  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 21 52  1  6  0  0  0
  7 35  1  0  0  0  0
  6 34  1  0  0  0  0
  5 33  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
 18 47  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 22 53  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031912

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O5/c1-18(2,24)8-4-5-14(11-21)15-6-9-19(3)13-20(25,16(15)12-22)10-7-17(19)23/h4-5,8,11-12,15-17,23-25H,6-7,9-10,13H2,1-3H3/b8-4+,14-5-/t15-,16-,17-,19+,20-/m1/s1

> <INCHI_KEY>
KPSZOQWGVJOAOO-NNIBRAMFSA-N

> <FORMULA>
C20H30O5

> <MOLECULAR_WEIGHT>
350.455

> <EXACT_MASS>
350.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.34038842932393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3S,6S,7R)-1,7-dihydroxy-3-[(2E,4E)-6-hydroxy-6-methyl-1-oxohepta-2,4-dien-2-yl]-6-methylbicyclo[4.3.1]decane-2-carbaldehyde

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
0.6751947566666675

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.864005323704578

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.16538031338257

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5248562106038905

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
98.02749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,6S,7R)-1,7-dihydroxy-3-[(2E,4E)-6-hydroxy-6-methyl-1-oxohepta-2,4-dien-2-yl]-6-methylbicyclo[4.3.1]decane-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 55 56  0  0  0  0  0  0  0  0999 V2000
   -0.0929    5.0430    3.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563    3.9109    3.1254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3610    3.9530    1.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788    4.1528    3.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241    2.5975    3.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994    1.5053    2.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141    0.2990    3.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403   -0.8568    2.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -1.9107    3.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728   -2.9515    3.4472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388   -1.2470    1.4575 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9244   -1.1262    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853   -2.0884   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -1.7779   -1.5534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9227   -1.4866   -2.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2178   -0.5497   -1.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932   -0.7224   -0.9447 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3837    0.3572   -1.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613   -2.0257   -1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669   -3.2545   -1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481   -3.0051   -2.1261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7587   -4.1766   -2.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5669   -0.4836    0.5927 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9689   -0.7406    1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995    0.0378    0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    5.0906    4.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779    4.9231    2.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088    6.0160    3.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582    3.8167    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896    3.1828    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150    4.9124    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8862    3.4267    3.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046    2.5779    4.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081    1.5250    1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518    0.3831    4.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271   -1.6914    4.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -2.3106    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870   -1.3798    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872   -0.1023    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828   -2.1128   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -3.1018    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -1.2928   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765   -0.6053   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   -2.3300   -2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    0.3521   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952   -0.3122   -2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352    0.4108   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849   -1.8792   -2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -2.2300   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   -3.5789   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873   -4.0974   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612   -2.8358   -3.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -4.9012   -2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071    0.5930    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503   -1.7142    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
 14 21  1  0
  2  3  1  0
 21 20  1  0
  2  4  1  1
 23 11  1  0
  8  9  1  0
 11  8  1  0
  9 36  1  0
 11 12  1  0
  9 10  2  0
  8  7  2  0
 23 24  1  0
 23 17  1  0
 24 25  2  0
  7  6  1  0
 17 18  1  6
 14 13  1  0
 17 16  1  0
 14 16  1  0
  6  5  2  0
 14 15  1  6
 13 12  1  0
 21 22  1  0
  5  2  1  0
 17 19  1  0
 20 19  1  0
 24 55  1  0
 23 54  1  6
 11 37  1  1
 12 38  1  0
 12 39  1  0
 20 50  1  0
 20 51  1  0
 13 40  1  0
 13 41  1  0
 21 52  1  6
  7 35  1  0
  6 34  1  0
  5 33  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
 18 47  1  0
 16 45  1  0
 16 46  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 22 53  1  0
 19 48  1  0
 19 49  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.093   5.043   3.490  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.056   3.911   3.125  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.361   3.953   1.624  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.279   4.153   3.824  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.524   2.598   3.652  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.199   1.505   2.940  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.314   0.299   3.555  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.640  -0.857   2.941  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.176  -1.911   3.861  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.673  -2.951   3.447  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.539  -1.247   1.458  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.924  -1.126   0.989  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.285  -2.088  -0.140  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.715  -1.778  -1.553  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.923  -1.487  -2.482  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.218  -0.550  -1.614  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.593  -0.722  -0.945  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.384   0.357  -1.504  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.261  -2.026  -1.433  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.367  -3.255  -1.395  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.048  -3.005  -2.126  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.759  -4.177  -2.046  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.567  -0.484   0.593  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.969  -0.741   1.129  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.900   0.038   0.926  0.00  0.00           O+0
HETATM   26  H   UNK     0       0.074   5.091   4.573  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.878   4.923   2.997  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.509   6.016   3.203  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.458   3.817   1.019  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.090   3.183   1.345  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.815   4.912   1.349  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.886   3.427   3.601  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.405   2.578   4.736  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.308   1.525   1.862  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.452   0.383   4.635  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.127  -1.691   4.941  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.791  -2.311   1.387  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.587  -1.380   1.829  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.187  -0.102   0.708  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.383  -2.113  -0.190  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.016  -3.102   0.182  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.598  -1.293  -3.511  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.477  -0.605  -2.138  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.622  -2.330  -2.513  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.279   0.352  -1.233  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.395  -0.312  -2.675  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.235   0.411  -1.021  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.585  -1.879  -2.474  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.192  -2.230  -0.893  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.190  -3.579  -0.365  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.887  -4.097  -1.867  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.261  -2.836  -3.190  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.272  -4.901  -2.476  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.407   0.593   0.741  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.150  -1.714   1.615  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3    4    5                                             
CONECT    3    2   29   30   31                                             
CONECT    4    2   32                                                       
CONECT    5    6    2   33                                                  
CONECT    6    7    5   34                                                  
CONECT    7    8    6   35                                                  
CONECT    8    9   11    7                                                  
CONECT    9    8   36   10                                                  
CONECT   10    9                                                            
CONECT   11   23    8   12   37                                             
CONECT   12   11   13   38   39                                             
CONECT   13   14   12   40   41                                             
CONECT   14   21   13   16   15                                             
CONECT   15   14   42   43   44                                             
CONECT   16   17   14   45   46                                             
CONECT   17   23   18   16   19                                             
CONECT   18   17   47                                                       
CONECT   19   17   20   48   49                                             
CONECT   20   21   19   50   51                                             
CONECT   21   14   20   22   52                                             
CONECT   22   21   53                                                       
CONECT   23   11   24   17   54                                             
CONECT   24   23   25   55                                                  
CONECT   25   24                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    9                                                            
CONECT   37   11                                                            
CONECT   38   12                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   13                                                            
CONECT   42   15                                                            
CONECT   43   15                                                            
CONECT   44   15                                                            
CONECT   45   16                                                            
CONECT   46   16                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  112    0
END

RDKit          3D

55 56  0  0  0  0  0  0  0  0999 V2000
   -0.0929    5.0430    3.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563    3.9109    3.1254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3610    3.9530    1.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788    4.1528    3.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241    2.5975    3.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994    1.5053    2.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141    0.2990    3.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403   -0.8568    2.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -1.9107    3.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728   -2.9515    3.4472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388   -1.2470    1.4575 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9244   -1.1262    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853   -2.0884   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -1.7779   -1.5534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9227   -1.4866   -2.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2178   -0.5497   -1.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932   -0.7224   -0.9447 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3837    0.3572   -1.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613   -2.0257   -1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669   -3.2545   -1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481   -3.0051   -2.1261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7587   -4.1766   -2.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5669   -0.4836    0.5927 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9689   -0.7406    1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995    0.0378    0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    5.0906    4.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779    4.9231    2.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088    6.0160    3.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582    3.8167    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896    3.1828    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150    4.9124    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8862    3.4267    3.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046    2.5779    4.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081    1.5250    1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518    0.3831    4.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271   -1.6914    4.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -2.3106    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870   -1.3798    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872   -0.1023    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828   -2.1128   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -3.1018    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -1.2928   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765   -0.6053   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   -2.3300   -2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    0.3521   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952   -0.3122   -2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352    0.4108   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849   -1.8792   -2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -2.2300   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   -3.5789   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873   -4.0974   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612   -2.8358   -3.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -4.9012   -2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071    0.5930    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503   -1.7142    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
 14 21  1  0
  2  3  1  0
 21 20  1  0
  2  4  1  1
 23 11  1  0
  8  9  1  0
 11  8  1  0
  9 36  1  0
 11 12  1  0
  9 10  2  0
  8  7  2  0
 23 24  1  0
 23 17  1  0
 24 25  2  0
  7  6  1  0
 17 18  1  6
 14 13  1  0
 17 16  1  0
 14 16  1  0
  6  5  2  0
 14 15  1  6
 13 12  1  0
 21 22  1  0
  5  2  1  0
 17 19  1  0
 20 19  1  0
 24 55  1  0
 23 54  1  6
 11 37  1  1
 12 38  1  0
 12 39  1  0
 20 50  1  0
 20 51  1  0
 13 40  1  0
 13 41  1  0
 21 52  1  6
  7 35  1  0
  6 34  1  0
  5 33  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
 18 47  1  0
 16 45  1  0
 16 46  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 22 53  1  0
 19 48  1  0
 19 49  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₅

Average Mass

350.4550 Da

Monoisotopic Mass

350.20932 Da

IUPAC Name

(1R,2R,3S,6S,7R)-1,7-dihydroxy-3-[(2E,4E)-6-hydroxy-6-methyl-1-oxohepta-2,4-dien-2-yl]-6-methylbicyclo[4.3.1]decane-2-carbaldehyde

Traditional Name

(1R,2R,3S,6S,7R)-1,7-dihydroxy-3-[(2E,4E)-6-hydroxy-6-methyl-1-oxohepta-2,4-dien-2-yl]-6-methylbicyclo[4.3.1]decane-2-carbaldehyde

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]2(O[H])C([H])([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C(\C([H])=O)=C(\[H])/C(/[H])=C(\[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C([H])=O

InChI Identifier

InChI=1S/C20H30O5/c1-18(2,24)8-4-5-14(11-21)15-6-9-19(3)13-20(25,16(15)12-22)10-7-17(19)23/h4-5,8,11-12,15-17,23-25H,6-7,9-10,13H2,1-3H3/b8-4+,14-5-/t15-,16-,17-,19+,20-/m1/s1

InChI Key

KPSZOQWGVJOAOO-NNIBRAMFSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Xenia umbellata	JEOL database	El-Gamal, A. A. H., et al, J. Nat. Prod. 69, 338 (2006)

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
Enal
Cyclic alcohol
Alpha,beta-unsaturated aldehyde
Secondary alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aldehyde
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	1.82	ALOGPS
logP	0.68	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	14.17	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	98.03 m³·mol⁻¹	ChemAxon
Polarizability	38.34 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9763099

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11588335

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

El-Gamal, A. A. H., et al. (2006). El-Gamal, A. A. H., et al, J. Nat. Prod. 69, 338 (2006). J. Nat. Prod..

Showing NP-Card for umbellacin A (NP0031912)

MOL for NP0031912 (umbellacin A)

3D MOL for NP0031912 (umbellacin A)

3D SDF for NP0031912 (umbellacin A)

3D-SDF for NP0031912 (umbellacin A)

PDB for NP0031912 (umbellacin A)

3D PDB for NP0031912 (umbellacin A)

SMILES for NP0031912 (umbellacin A)

INCHI for NP0031912 (umbellacin A)

Structure for NP0031912 (umbellacin A)

3D Structure for NP0031912 (umbellacin A)