NP-MRD: Showing NP-Card for agallochaol Q (NP0039836)

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Record Information

Version

1.0

Created at

2021-06-20 22:09:12 UTC

Updated at

2021-06-30 00:13:23 UTC

NP-MRD ID

NP0039836

Secondary Accession Numbers

None

Natural Product Identification

Common Name

agallochaol Q

Provided By

JEOL Database JEOL Logo

Description

3-[(1R,4R,5R,6R,8S)-5-methyl-9-methylidene-4-(prop-1-en-2-yl)tricyclo[6.2.2.0¹,⁶]Dodecan-5-yl]propanoic acid belongs to the class of organic compounds known as carbocyclic fatty acids. These are fatty acids containing a carbocyclic ring. agallochaol Q is found in Excoecaria agallocha L. It was first documented in 2010 (Li, Y., et al.). Based on a literature review very few articles have been published on 3-[(1R,4R,5R,6R,8S)-5-methyl-9-methylidene-4-(prop-1-en-2-yl)tricyclo[6.2.2.0¹,⁶]Dodecan-5-yl]propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100093D          

 52 54  0  0  0  0            999 V2000
    3.9154    0.5036    3.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903    0.6576    2.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349   -0.1455    1.2313 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4003    0.2845    0.1353 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6459    1.7980   -0.0962 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3723    2.5944    1.1895 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0501    1.6448    2.3540 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7719    0.8602    2.0093 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9714    0.0162    0.7194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2374    0.0355   -0.2984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5977    1.4683   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372   -0.4914    0.4139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4578   -1.8723    1.0748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8102   -2.3297    1.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399   -1.6809    1.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866   -3.6126    1.9703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545   -0.8702   -1.5368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9117   -1.0254   -2.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115   -0.1337   -3.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075   -2.3064   -2.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -0.4550   -2.1487 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6487   -0.5420   -1.1329 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7187    1.0939    4.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254   -0.2177    3.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579    0.0262    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333   -1.2155    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912    1.9591   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573    2.2039   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349    3.2834    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439    3.2159    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983    2.2188    3.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    0.1891    2.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637    1.5600    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   -1.0277    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254    1.8829   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    1.4789   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952    2.1758    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675   -0.4889   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    0.2297    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988   -1.8462    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872   -2.6198    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058   -3.7816    2.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.8825   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594   -0.2968   -4.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    0.7887   -3.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666   -2.3942   -3.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -2.3657   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -3.1710   -2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    0.5554   -2.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578   -1.1226   -2.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800   -1.5982   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872   -0.2333   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0  0  0  0
 20 18  1  0  0  0  0
  2  3  1  0  0  0  0
 18 17  1  0  0  0  0
 10 12  1  1  0  0  0
 10 17  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 34  1  1  0  0  0
  4 22  1  6  0  0  0
 17 43  1  1  0  0  0
  9  4  1  0  0  0  0
 18 19  2  3  0  0  0
  9  8  1  0  0  0  0
 13 14  1  0  0  0  0
  4  3  1  0  0  0  0
 14 16  1  0  0  0  0
  2  7  1  0  0  0  0
 14 15  2  0  0  0  0
  7  8  1  0  0  0  0
  4  5  1  0  0  0  0
 10  9  1  0  0  0  0
  7  6  1  0  0  0  0
 10 11  1  0  0  0  0
  2  1  2  3  0  0  0
  5  6  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
  7 31  1  1  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 16 42  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
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
    3.9154    0.5036    3.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903    0.6576    2.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349   -0.1455    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    0.2845    0.1353 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6459    1.7980   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723    2.5944    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501    1.6448    2.3540 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7719    0.8602    2.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714    0.0162    0.7194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2374    0.0355   -0.2984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5977    1.4683   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372   -0.4914    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578   -1.8723    1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -2.3297    1.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399   -1.6809    1.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866   -3.6126    1.9703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545   -0.8702   -1.5368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9117   -1.0254   -2.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115   -0.1337   -3.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075   -2.3064   -2.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -0.4550   -2.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487   -0.5420   -1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187    1.0939    4.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254   -0.2177    3.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579    0.0262    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333   -1.2155    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912    1.9591   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573    2.2039   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349    3.2834    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439    3.2159    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983    2.2188    3.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    0.1891    2.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637    1.5600    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   -1.0277    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254    1.8829   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    1.4789   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952    2.1758    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675   -0.4889   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    0.2297    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988   -1.8462    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872   -2.6198    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058   -3.7816    2.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.8825   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594   -0.2968   -4.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    0.7887   -3.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666   -2.3942   -3.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -2.3657   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -3.1710   -2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    0.5554   -2.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578   -1.1226   -2.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800   -1.5982   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872   -0.2333   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 20 18  1  0
  2  3  1  0
 18 17  1  0
 10 12  1  1
 10 17  1  0
 17 21  1  0
 21 22  1  0
  9 34  1  1
  4 22  1  6
 17 43  1  1
  9  4  1  0
 18 19  2  3
  9  8  1  0
 13 14  1  0
  4  3  1  0
 14 16  1  0
  2  7  1  0
 14 15  2  0
  7  8  1  0
  4  5  1  0
 10  9  1  0
  7  6  1  0
 10 11  1  0
  2  1  2  3
  5  6  1  0
 13 40  1  0
 13 41  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 12 38  1  0
 12 39  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
  7 31  1  1
  8 32  1  0
  8 33  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
  3 25  1  0
  3 26  1  0
 19 44  1  0
 19 45  1  0
 16 42  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  1 23  1  0
  1 24  1  0
M  END


  Mrv1652306212100093D          

 52 54  0  0  0  0            999 V2000
    3.9154    0.5036    3.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903    0.6576    2.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349   -0.1455    1.2313 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4003    0.2845    0.1353 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6459    1.7980   -0.0962 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3723    2.5944    1.1895 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0501    1.6448    2.3540 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7719    0.8602    2.0093 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9714    0.0162    0.7194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2374    0.0355   -0.2984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5977    1.4683   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372   -0.4914    0.4139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4578   -1.8723    1.0748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8102   -2.3297    1.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399   -1.6809    1.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866   -3.6126    1.9703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545   -0.8702   -1.5368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9117   -1.0254   -2.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115   -0.1337   -3.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075   -2.3064   -2.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -0.4550   -2.1487 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6487   -0.5420   -1.1329 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7187    1.0939    4.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254   -0.2177    3.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579    0.0262    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333   -1.2155    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912    1.9591   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573    2.2039   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349    3.2834    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439    3.2159    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983    2.2188    3.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    0.1891    2.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637    1.5600    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   -1.0277    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254    1.8829   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    1.4789   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952    2.1758    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675   -0.4889   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    0.2297    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988   -1.8462    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872   -2.6198    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058   -3.7816    2.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.8825   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594   -0.2968   -4.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    0.7887   -3.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666   -2.3942   -3.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -2.3657   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -3.1710   -2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    0.5554   -2.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578   -1.1226   -2.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800   -1.5982   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872   -0.2333   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0  0  0  0
 20 18  1  0  0  0  0
  2  3  1  0  0  0  0
 18 17  1  0  0  0  0
 10 12  1  1  0  0  0
 10 17  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 34  1  1  0  0  0
  4 22  1  6  0  0  0
 17 43  1  1  0  0  0
  9  4  1  0  0  0  0
 18 19  2  3  0  0  0
  9  8  1  0  0  0  0
 13 14  1  0  0  0  0
  4  3  1  0  0  0  0
 14 16  1  0  0  0  0
  2  7  1  0  0  0  0
 14 15  2  0  0  0  0
  7  8  1  0  0  0  0
  4  5  1  0  0  0  0
 10  9  1  0  0  0  0
  7  6  1  0  0  0  0
 10 11  1  0  0  0  0
  2  1  2  3  0  0  0
  5  6  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
  7 31  1  1  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 16 42  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
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039836

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]23C([H])([H])C(=C([H])[H])[C@@]([H])(C([H])([H])C2([H])[H])C([H])([H])[C@@]13[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-13(2)16-6-10-20-9-5-15(14(3)12-20)11-17(20)19(16,4)8-7-18(21)22/h15-17H,1,3,5-12H2,2,4H3,(H,21,22)/t15-,16+,17-,19+,20+/m0/s1

> <INCHI_KEY>
JIAKZIZZTWHJAI-YQXATGRUSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.458

> <EXACT_MASS>
302.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.75807007913628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1R,4R,5R,6R,8S)-5-methyl-9-methylidene-4-(prop-1-en-2-yl)tricyclo[6.2.2.0^{1,6}]dodecan-5-yl]propanoic acid

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.556498037

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.009459293600694

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
89.0174

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,4R,5R,6R,8S)-5-methyl-9-methylidene-4-(prop-1-en-2-yl)tricyclo[6.2.2.0^{1,6}]dodecan-5-yl]propanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
    3.9154    0.5036    3.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903    0.6576    2.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349   -0.1455    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    0.2845    0.1353 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6459    1.7980   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723    2.5944    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501    1.6448    2.3540 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7719    0.8602    2.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714    0.0162    0.7194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2374    0.0355   -0.2984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5977    1.4683   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372   -0.4914    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578   -1.8723    1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -2.3297    1.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399   -1.6809    1.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866   -3.6126    1.9703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545   -0.8702   -1.5368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9117   -1.0254   -2.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115   -0.1337   -3.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075   -2.3064   -2.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -0.4550   -2.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487   -0.5420   -1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187    1.0939    4.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254   -0.2177    3.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579    0.0262    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333   -1.2155    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912    1.9591   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573    2.2039   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349    3.2834    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439    3.2159    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983    2.2188    3.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    0.1891    2.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637    1.5600    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   -1.0277    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254    1.8829   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    1.4789   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952    2.1758    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675   -0.4889   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    0.2297    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988   -1.8462    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872   -2.6198    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058   -3.7816    2.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.8825   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594   -0.2968   -4.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    0.7887   -3.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666   -2.3942   -3.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -2.3657   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -3.1710   -2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    0.5554   -2.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578   -1.1226   -2.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800   -1.5982   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872   -0.2333   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 20 18  1  0
  2  3  1  0
 18 17  1  0
 10 12  1  1
 10 17  1  0
 17 21  1  0
 21 22  1  0
  9 34  1  1
  4 22  1  6
 17 43  1  1
  9  4  1  0
 18 19  2  3
  9  8  1  0
 13 14  1  0
  4  3  1  0
 14 16  1  0
  2  7  1  0
 14 15  2  0
  7  8  1  0
  4  5  1  0
 10  9  1  0
  7  6  1  0
 10 11  1  0
  2  1  2  3
  5  6  1  0
 13 40  1  0
 13 41  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 12 38  1  0
 12 39  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
  7 31  1  1
  8 32  1  0
  8 33  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
  3 25  1  0
  3 26  1  0
 19 44  1  0
 19 45  1  0
 16 42  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  1 23  1  0
  1 24  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       3.915   0.504   3.605  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.190   0.658   2.488  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.435  -0.146   1.231  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.400   0.285   0.135  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.646   1.798  -0.096  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.372   2.594   1.190  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.050   1.645   2.354  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.772   0.860   2.009  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.971   0.016   0.719  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.237   0.036  -0.298  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.598   1.468  -0.777  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.537  -0.491   0.414  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.458  -1.872   1.075  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.810  -2.330   1.557  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.840  -1.681   1.615  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.787  -3.613   1.970  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.155  -0.870  -1.537  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.912  -1.025  -2.630  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.111  -0.134  -3.617  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.708  -2.306  -2.612  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.515  -0.455  -2.149  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.649  -0.542  -1.133  0.00  0.00           C+0
HETATM   23  H   UNK     0       3.719   1.094   4.495  0.00  0.00           H+0
HETATM   24  H   UNK     0       4.725  -0.218   3.656  0.00  0.00           H+0
HETATM   25  H   UNK     0       4.458   0.026   0.873  0.00  0.00           H+0
HETATM   26  H   UNK     0       3.333  -1.216   1.452  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.691   1.959  -0.394  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.057   2.204  -0.920  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.535   3.283   1.025  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.244   3.216   1.430  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.898   2.219   3.275  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.515   0.189   2.840  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.064   1.560   1.928  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.025  -1.028   1.063  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.125   1.883  -1.478  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.564   1.479  -1.294  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.695   2.176   0.050  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.368  -0.489  -0.304  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.842   0.230   1.185  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.799  -1.846   1.948  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.087  -2.620   0.369  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.706  -3.782   2.266  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.332  -1.883  -1.146  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.859  -0.297  -4.388  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.545   0.789  -3.688  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.367  -2.394  -3.483  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.337  -2.366  -1.721  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.036  -3.171  -2.624  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.481   0.555  -2.568  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.758  -1.123  -2.986  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.780  -1.598  -0.862  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.587  -0.233  -1.610  0.00  0.00           H+0
CONECT    1    2   23   24                                                  
CONECT    2    3    7    1                                                  
CONECT    3    2    4   25   26                                             
CONECT    4   22    9    3    5                                             
CONECT    5    4    6   27   28                                             
CONECT    6    7    5   29   30                                             
CONECT    7    2    8    6   31                                             
CONECT    8    9    7   32   33                                             
CONECT    9   34    4    8   10                                             
CONECT   10   12   17    9   11                                             
CONECT   11   10   35   36   37                                             
CONECT   12   13   10   38   39                                             
CONECT   13   12   14   40   41                                             
CONECT   14   13   16   15                                                  
CONECT   15   14                                                            
CONECT   16   14   42                                                       
CONECT   17   18   10   21   43                                             
CONECT   18   20   17   19                                                  
CONECT   19   18   44   45                                                  
CONECT   20   18   46   47   48                                             
CONECT   21   17   22   49   50                                             
CONECT   22   21    4   51   52                                             
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    3                                                            
CONECT   26    3                                                            
CONECT   27    5                                                            
CONECT   28    5                                                            
CONECT   29    6                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35   11                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   12                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   13                                                            
CONECT   42   16                                                            
CONECT   43   17                                                            
CONECT   44   19                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   21                                                            
CONECT   51   22                                                            
CONECT   52   22                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

RDKit          3D

52 54  0  0  0  0  0  0  0  0999 V2000
    3.9154    0.5036    3.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903    0.6576    2.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349   -0.1455    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    0.2845    0.1353 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6459    1.7980   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723    2.5944    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501    1.6448    2.3540 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7719    0.8602    2.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714    0.0162    0.7194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2374    0.0355   -0.2984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5977    1.4683   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372   -0.4914    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578   -1.8723    1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -2.3297    1.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399   -1.6809    1.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866   -3.6126    1.9703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545   -0.8702   -1.5368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9117   -1.0254   -2.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115   -0.1337   -3.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075   -2.3064   -2.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -0.4550   -2.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487   -0.5420   -1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187    1.0939    4.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254   -0.2177    3.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579    0.0262    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333   -1.2155    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912    1.9591   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573    2.2039   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349    3.2834    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439    3.2159    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983    2.2188    3.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    0.1891    2.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637    1.5600    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   -1.0277    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254    1.8829   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    1.4789   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952    2.1758    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675   -0.4889   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    0.2297    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988   -1.8462    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872   -2.6198    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058   -3.7816    2.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.8825   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594   -0.2968   -4.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    0.7887   -3.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666   -2.3942   -3.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -2.3657   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -3.1710   -2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    0.5554   -2.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578   -1.1226   -2.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800   -1.5982   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872   -0.2333   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 20 18  1  0
  2  3  1  0
 18 17  1  0
 10 12  1  1
 10 17  1  0
 17 21  1  0
 21 22  1  0
  9 34  1  1
  4 22  1  6
 17 43  1  1
  9  4  1  0
 18 19  2  3
  9  8  1  0
 13 14  1  0
  4  3  1  0
 14 16  1  0
  2  7  1  0
 14 15  2  0
  7  8  1  0
  4  5  1  0
 10  9  1  0
  7  6  1  0
 10 11  1  0
  2  1  2  3
  5  6  1  0
 13 40  1  0
 13 41  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 12 38  1  0
 12 39  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
  7 31  1  1
  8 32  1  0
  8 33  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
  3 25  1  0
  3 26  1  0
 19 44  1  0
 19 45  1  0
 16 42  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  1 23  1  0
  1 24  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
3-[(1R,4R,5R,6R,8S)-5-Methyl-9-methylidene-4-(prop-1-en-2-yl)tricyclo[6.2.2.0,]dodecan-5-yl]propanoate	Generator

Chemical Formula

C₂₀H₃₀O₂

Average Mass

302.4580 Da

Monoisotopic Mass

302.22458 Da

IUPAC Name

3-[(1R,4R,5R,6R,8S)-5-methyl-9-methylidene-4-(prop-1-en-2-yl)tricyclo[6.2.2.0^{1,6}]dodecan-5-yl]propanoic acid

Traditional Name

3-[(1R,4R,5R,6R,8S)-5-methyl-9-methylidene-4-(prop-1-en-2-yl)tricyclo[6.2.2.0^{1,6}]dodecan-5-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]23C([H])([H])C(=C([H])[H])[C@@]([H])(C([H])([H])C2([H])[H])C([H])([H])[C@@]13[H]

InChI Identifier

InChI=1S/C20H30O2/c1-13(2)16-6-10-20-9-5-15(14(3)12-20)11-17(20)19(16,4)8-7-18(21)22/h15-17H,1,3,5-12H2,2,4H3,(H,21,22)/t15-,16+,17-,19+,20+/m0/s1

InChI Key

JIAKZIZZTWHJAI-YQXATGRUSA-N

Experimental Spectra

truetrue

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

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Excoecaria agallocha	JEOL database	Li, Y., et al, Phytochem. 71, 2124 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbocyclic fatty acids. These are fatty acids containing a carbocyclic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Carbocyclic fatty acids

Alternative Parents

Substituents

Carbocyclic fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.99	ALOGPS
logP	4.56	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	5.01	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	89.02 m³·mol⁻¹	ChemAxon
Polarizability	35.76 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

27022609

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50905036

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li, Y., et al. (2010). Li, Y., et al, Phytochem. 71, 2124 (2010). Phytochem..

Showing NP-Card for agallochaol Q (NP0039836)

MOL for NP0039836 (agallochaol Q)

3D MOL for NP0039836 (agallochaol Q)

3D SDF for NP0039836 (agallochaol Q)

3D-SDF for NP0039836 (agallochaol Q)

PDB for NP0039836 (agallochaol Q)

3D PDB for NP0039836 (agallochaol Q)

SMILES for NP0039836 (agallochaol Q)

INCHI for NP0039836 (agallochaol Q)

Structure for NP0039836 (agallochaol Q)

3D Structure for NP0039836 (agallochaol Q)