NP-MRD: Showing NP-Card for cryptobeilic acid B (NP0043129)

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Record Information

Version

1.0

Created at

2021-06-21 00:37:24 UTC

Updated at

2021-06-30 00:18:38 UTC

NP-MRD ID

NP0043129

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cryptobeilic acid B

Provided By

JEOL Database JEOL Logo

Description

Hexyl(hydroxy)[?]Carboxylic acid belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). cryptobeilic acid B is found in Beilschmiedia cryptocaryoides. It was first documented in 2009 (PMID: 19395654). Based on a literature review a significant number of articles have been published on hexyl(hydroxy)[?]Carboxylic acid (PMID: 28583845) (PMID: 22864061) (PMID: 22172575) (PMID: 19318594).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102373D          

 51 54  0  0  0  0            999 V2000
   -4.0763   -4.4269    4.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   -2.9663    3.9201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0012   -2.7351    2.8124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9563   -1.2647    2.3934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9282   -1.0336    1.2852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8821    0.4368    0.8666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8757    0.6421   -0.2669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6823    2.1346   -0.6874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8405    2.4810   -2.1787 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3612    1.7917   -2.8085 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8046    2.1861   -4.2080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0929    1.6572   -5.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681    1.6044   -4.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931    1.1152   -3.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369    0.5922   -3.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    0.2015   -3.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943    0.5802   -5.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609    1.1468   -2.0295 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3529   -0.2313   -1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -0.5048   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296    0.5703    0.1205 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8375    1.9879   -0.4418 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4858    2.1071   -1.8138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1045   -4.7579    4.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8173   -4.5696    5.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3528   -5.0683    3.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815   -2.3497    4.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0229   -2.6584    3.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -3.3572    1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093   -3.0486    3.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482   -0.9515    2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7064   -0.6428    3.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -1.6563    0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381   -1.3534    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767    0.7504    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233    1.0630    1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459   -0.0006   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    2.8553   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911    3.5664   -2.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910    2.1205   -2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318    0.7163   -2.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411    3.2737   -4.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    1.9904   -4.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664    1.6004   -5.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969    0.2059   -5.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276    1.5373   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -1.0577   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864   -1.5242   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863    0.5470    1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    2.6877    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226    3.1449   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  8  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
 10 23  1  0  0  0  0
 21  7  1  0  0  0  0
  8  7  1  0  0  0  0
 18 14  1  0  0  0  0
 18 46  1  1  0  0  0
 18 19  1  0  0  0  0
 23 51  1  6  0  0  0
 23 22  1  0  0  0  0
 21 49  1  1  0  0  0
 22 21  1  0  0  0  0
  7  6  1  0  0  0  0
 21 20  1  0  0  0  0
  8 38  1  1  0  0  0
 20 19  2  0  0  0  0
 10 41  1  6  0  0  0
 18 23  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 22 50  1  1  0  0  0
  6  5  1  0  0  0  0
 15 16  2  0  0  0  0
  5  4  1  0  0  0  0
 13 11  1  0  0  0  0
  4  3  1  0  0  0  0
 15 17  1  0  0  0  0
  3  2  1  0  0  0  0
 13 14  2  0  0  0  0
  2  1  1  0  0  0  0
 13 44  1  0  0  0  0
 11 42  1  1  0  0  0
 20 48  1  0  0  0  0
 19 47  1  0  0  0  0
 17 45  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
  7 37  1  6  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 12 43  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  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
M  END

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   -4.0763   -4.4269    4.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   -2.9663    3.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012   -2.7351    2.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563   -1.2647    2.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282   -1.0336    1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    0.4368    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8757    0.6421   -0.2669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6823    2.1346   -0.6874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8405    2.4810   -2.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    1.7917   -2.8085 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8046    2.1861   -4.2080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0929    1.6572   -5.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681    1.6044   -4.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931    1.1152   -3.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369    0.5922   -3.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    0.2015   -3.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943    0.5802   -5.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609    1.1468   -2.0295 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3529   -0.2313   -1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -0.5048   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296    0.5703    0.1205 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8375    1.9879   -0.4418 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4858    2.1071   -1.8138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1045   -4.7579    4.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8173   -4.5696    5.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3528   -5.0683    3.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815   -2.3497    4.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0229   -2.6584    3.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -3.3572    1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093   -3.0486    3.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482   -0.9515    2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7064   -0.6428    3.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -1.6563    0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381   -1.3534    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767    0.7504    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233    1.0630    1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459   -0.0006   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    2.8553   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911    3.5664   -2.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910    2.1205   -2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318    0.7163   -2.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411    3.2737   -4.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    1.9904   -4.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664    1.6004   -5.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969    0.2059   -5.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276    1.5373   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -1.0577   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864   -1.5242   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863    0.5470    1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    2.6877    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226    3.1449   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  8  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
 10 23  1  0
 21  7  1  0
  8  7  1  0
 18 14  1  0
 18 46  1  1
 18 19  1  0
 23 51  1  6
 23 22  1  0
 21 49  1  1
 22 21  1  0
  7  6  1  0
 21 20  1  0
  8 38  1  1
 20 19  2  0
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 18 23  1  0
 11 12  1  0
 14 15  1  0
 22 50  1  1
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 15 16  2  0
  5  4  1  0
 13 11  1  0
  4  3  1  0
 15 17  1  0
  3  2  1  0
 13 14  2  0
  2  1  1  0
 13 44  1  0
 11 42  1  1
 20 48  1  0
 19 47  1  0
 17 45  1  0
  9 39  1  0
  9 40  1  0
  7 37  1  6
  6 35  1  0
  6 36  1  0
 12 43  1  0
  5 33  1  0
  5 34  1  0
  4 31  1  0
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  3 29  1  0
  3 30  1  0
  2 27  1  0
  2 28  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
M  END


  Mrv1652306212102373D          

 51 54  0  0  0  0            999 V2000
   -4.0763   -4.4269    4.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   -2.9663    3.9201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0012   -2.7351    2.8124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9563   -1.2647    2.3934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9282   -1.0336    1.2852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8821    0.4368    0.8666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8757    0.6421   -0.2669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6823    2.1346   -0.6874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8405    2.4810   -2.1787 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3612    1.7917   -2.8085 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8046    2.1861   -4.2080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0929    1.6572   -5.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681    1.6044   -4.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931    1.1152   -3.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369    0.5922   -3.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    0.2015   -3.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943    0.5802   -5.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609    1.1468   -2.0295 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3529   -0.2313   -1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -0.5048   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296    0.5703    0.1205 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8375    1.9879   -0.4418 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4858    2.1071   -1.8138 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1749   -1.6563    0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381   -1.3534    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767    0.7504    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233    1.0630    1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459   -0.0006   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    2.8553   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911    3.5664   -2.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910    2.1205   -2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318    0.7163   -2.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411    3.2737   -4.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    1.9904   -4.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664    1.6004   -5.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969    0.2059   -5.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276    1.5373   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -1.0577   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864   -1.5242   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863    0.5470    1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    2.6877    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226    3.1449   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  8  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
 10 23  1  0  0  0  0
 21  7  1  0  0  0  0
  8  7  1  0  0  0  0
 18 14  1  0  0  0  0
 18 46  1  1  0  0  0
 18 19  1  0  0  0  0
 23 51  1  6  0  0  0
 23 22  1  0  0  0  0
 21 49  1  1  0  0  0
 22 21  1  0  0  0  0
  7  6  1  0  0  0  0
 21 20  1  0  0  0  0
  8 38  1  1  0  0  0
 20 19  2  0  0  0  0
 10 41  1  6  0  0  0
 18 23  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 22 50  1  1  0  0  0
  6  5  1  0  0  0  0
 15 16  2  0  0  0  0
  5  4  1  0  0  0  0
 13 11  1  0  0  0  0
  4  3  1  0  0  0  0
 15 17  1  0  0  0  0
  3  2  1  0  0  0  0
 13 14  2  0  0  0  0
  2  1  1  0  0  0  0
 13 44  1  0  0  0  0
 11 42  1  1  0  0  0
 20 48  1  0  0  0  0
 19 47  1  0  0  0  0
 17 45  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
  7 37  1  6  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 12 43  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  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
M  END
> <DATABASE_ID>
NP0043129

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])[C@@]([H])(O[H])[C@]2([H])C([H])([H])[C@@]3([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]4([H])C([H])=C([H])[C@]1([H])[C@]2([H])[C@@]34[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-2-3-4-5-6-11-12-7-8-13-15(20(22)23)10-17(21)16-9-14(11)18(12)19(13)16/h7-8,10-14,16-19,21H,2-6,9H2,1H3,(H,22,23)/t11-,12-,13+,14+,16+,17-,18-,19+/m1/s1

> <INCHI_KEY>
CFVWGWLCFBEENY-YCJWGMIRSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.441

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.315456122923344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3R,6R,9S,10R,11S,12S)-2-hexyl-9-hydroxytetracyclo[8.2.1.0^{3,12}.0^{6,11}]trideca-4,7-diene-7-carboxylic acid

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
3.5111331666666663

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.558296145343363

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.505145047416169

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0220628662350206

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
91.31649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,6R,9S,10R,11S,12S)-2-hexyl-9-hydroxytetracyclo[8.2.1.0^{3,12}.0^{6,11}]trideca-4,7-diene-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   -4.0763   -4.4269    4.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   -2.9663    3.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012   -2.7351    2.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563   -1.2647    2.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282   -1.0336    1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    0.4368    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8757    0.6421   -0.2669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6823    2.1346   -0.6874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8405    2.4810   -2.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    1.7917   -2.8085 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8046    2.1861   -4.2080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0929    1.6572   -5.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681    1.6044   -4.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931    1.1152   -3.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369    0.5922   -3.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    0.2015   -3.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943    0.5802   -5.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609    1.1468   -2.0295 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3529   -0.2313   -1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -0.5048   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296    0.5703    0.1205 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8375    1.9879   -0.4418 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4858    2.1071   -1.8138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1045   -4.7579    4.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8173   -4.5696    5.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3528   -5.0683    3.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815   -2.3497    4.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0229   -2.6584    3.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -3.3572    1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093   -3.0486    3.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482   -0.9515    2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7064   -0.6428    3.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -1.6563    0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381   -1.3534    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767    0.7504    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233    1.0630    1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459   -0.0006   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    2.8553   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911    3.5664   -2.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910    2.1205   -2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318    0.7163   -2.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411    3.2737   -4.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    1.9904   -4.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664    1.6004   -5.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969    0.2059   -5.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276    1.5373   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -1.0577   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864   -1.5242   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863    0.5470    1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    2.6877    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226    3.1449   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  8  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
 10 23  1  0
 21  7  1  0
  8  7  1  0
 18 14  1  0
 18 46  1  1
 18 19  1  0
 23 51  1  6
 23 22  1  0
 21 49  1  1
 22 21  1  0
  7  6  1  0
 21 20  1  0
  8 38  1  1
 20 19  2  0
 10 41  1  6
 18 23  1  0
 11 12  1  0
 14 15  1  0
 22 50  1  1
  6  5  1  0
 15 16  2  0
  5  4  1  0
 13 11  1  0
  4  3  1  0
 15 17  1  0
  3  2  1  0
 13 14  2  0
  2  1  1  0
 13 44  1  0
 11 42  1  1
 20 48  1  0
 19 47  1  0
 17 45  1  0
  9 39  1  0
  9 40  1  0
  7 37  1  6
  6 35  1  0
  6 36  1  0
 12 43  1  0
  5 33  1  0
  5 34  1  0
  4 31  1  0
  4 32  1  0
  3 29  1  0
  3 30  1  0
  2 27  1  0
  2 28  1  0
  1 24  1  0
  1 25  1  0
  1 26  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      -4.076  -4.427   4.340  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.029  -2.966   3.920  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.001  -2.735   2.812  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.956  -1.265   2.393  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.928  -1.034   1.285  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.882   0.437   0.867  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.876   0.642  -0.267  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.682   2.135  -0.687  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.841   2.481  -2.179  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.361   1.792  -2.809  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.805   2.186  -4.208  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.093   1.657  -5.171  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.168   1.604  -4.482  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.993   1.115  -3.524  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.337   0.592  -3.870  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.170   0.202  -3.072  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.594   0.580  -5.189  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.661   1.147  -2.030  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.353  -0.231  -1.466  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.430  -0.505  -0.528  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.630   0.570   0.121  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.838   1.988  -0.442  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.486   2.107  -1.814  0.00  0.00           C+0
HETATM   24  H   UNK     0      -3.104  -4.758   4.719  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.817  -4.570   5.132  0.00  0.00           H+0
HETATM   26  H   UNK     0      -4.353  -5.068   3.497  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.781  -2.350   4.792  0.00  0.00           H+0
HETATM   28  H   UNK     0      -5.023  -2.658   3.576  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.251  -3.357   1.944  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.009  -3.049   3.160  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.948  -0.952   2.046  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.706  -0.643   3.262  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.175  -1.656   0.416  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.938  -1.353   1.631  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.877   0.750   0.527  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.623   1.063   1.729  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.146  -0.001  -1.117  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.178   2.855  -0.027  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.791   3.566  -2.323  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.791   2.120  -2.583  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.132   0.716  -2.828  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.841   3.274  -4.334  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.980   1.990  -4.957  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.466   1.600  -5.528  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.497   0.206  -5.246  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.528   1.537  -1.480  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.956  -1.058  -1.841  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.286  -1.524  -0.180  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.786   0.547   1.208  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.255   2.688   0.291  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.823   3.145  -1.956  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    3    1   27   28                                             
CONECT    3    4    2   29   30                                             
CONECT    4    5    3   31   32                                             
CONECT    5    6    4   33   34                                             
CONECT    6    7    5   35   36                                             
CONECT    7   21    8    6   37                                             
CONECT    8   22    9    7   38                                             
CONECT    9   10    8   39   40                                             
CONECT   10   11    9   23   41                                             
CONECT   11   10   12   13   42                                             
CONECT   12   11   43                                                       
CONECT   13   11   14   44                                                  
CONECT   14   18   15   13                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   45                                                       
CONECT   18   14   46   19   23                                             
CONECT   19   18   20   47                                                  
CONECT   20   21   19   48                                                  
CONECT   21    7   49   22   20                                             
CONECT   22    8   23   21   50                                             
CONECT   23   10   51   22   18                                             
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    2                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39    9                                                            
CONECT   40    9                                                            
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

RDKit          3D

51 54  0  0  0  0  0  0  0  0999 V2000
   -4.0763   -4.4269    4.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   -2.9663    3.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012   -2.7351    2.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563   -1.2647    2.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282   -1.0336    1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    0.4368    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8757    0.6421   -0.2669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6823    2.1346   -0.6874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8405    2.4810   -2.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    1.7917   -2.8085 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8046    2.1861   -4.2080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0929    1.6572   -5.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681    1.6044   -4.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931    1.1152   -3.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369    0.5922   -3.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    0.2015   -3.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943    0.5802   -5.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609    1.1468   -2.0295 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3529   -0.2313   -1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -0.5048   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296    0.5703    0.1205 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8375    1.9879   -0.4418 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4858    2.1071   -1.8138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1045   -4.7579    4.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8173   -4.5696    5.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3528   -5.0683    3.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815   -2.3497    4.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0229   -2.6584    3.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -3.3572    1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093   -3.0486    3.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482   -0.9515    2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7064   -0.6428    3.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -1.6563    0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381   -1.3534    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767    0.7504    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233    1.0630    1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459   -0.0006   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    2.8553   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911    3.5664   -2.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910    2.1205   -2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318    0.7163   -2.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411    3.2737   -4.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    1.9904   -4.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664    1.6004   -5.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969    0.2059   -5.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276    1.5373   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -1.0577   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864   -1.5242   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863    0.5470    1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    2.6877    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226    3.1449   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  8  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
 10 23  1  0
 21  7  1  0
  8  7  1  0
 18 14  1  0
 18 46  1  1
 18 19  1  0
 23 51  1  6
 23 22  1  0
 21 49  1  1
 22 21  1  0
  7  6  1  0
 21 20  1  0
  8 38  1  1
 20 19  2  0
 10 41  1  6
 18 23  1  0
 11 12  1  0
 14 15  1  0
 22 50  1  1
  6  5  1  0
 15 16  2  0
  5  4  1  0
 13 11  1  0
  4  3  1  0
 15 17  1  0
  3  2  1  0
 13 14  2  0
  2  1  1  0
 13 44  1  0
 11 42  1  1
 20 48  1  0
 19 47  1  0
 17 45  1  0
  9 39  1  0
  9 40  1  0
  7 37  1  6
  6 35  1  0
  6 36  1  0
 12 43  1  0
  5 33  1  0
  5 34  1  0
  4 31  1  0
  4 32  1  0
  3 29  1  0
  3 30  1  0
  2 27  1  0
  2 28  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
M  END

View in JSmol

Synonyms

Value	Source
Hexyl(hydroxy)[?]carboxylate	Generator

Chemical Formula

C₂₀H₂₈O₃

Average Mass

316.4410 Da

Monoisotopic Mass

316.20384 Da

IUPAC Name

(1S,2S,3R,6R,9S,10R,11S,12S)-2-hexyl-9-hydroxytetracyclo[8.2.1.0^{3,12}.0^{6,11}]trideca-4,7-diene-7-carboxylic acid

Traditional Name

(1S,2S,3R,6R,9S,10R,11S,12S)-2-hexyl-9-hydroxytetracyclo[8.2.1.0^{3,12}.0^{6,11}]trideca-4,7-diene-7-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C([H])[C@@]([H])(O[H])[C@]2([H])C([H])([H])[C@@]3([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]4([H])C([H])=C([H])[C@]1([H])[C@]2([H])[C@@]34[H]

InChI Identifier

InChI=1S/C20H28O3/c1-2-3-4-5-6-11-12-7-8-13-15(20(22)23)10-17(21)16-9-14(11)18(12)19(13)16/h7-8,10-14,16-19,21H,2-6,9H2,1H3,(H,22,23)/t11-,12-,13+,14+,16+,17-,18-,19+/m1/s1

InChI Key

CFVWGWLCFBEENY-YCJWGMIRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, 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
Beilschmiedia cryptocaryoides	JEOL database	Talontsi, F. M., et al, J. Nat. Prod. 76, 97 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
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	2.46	ALOGPS
logP	3.51	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	4.51	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	91.32 m³·mol⁻¹	ChemAxon
Polarizability	37.32 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29414680

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71521967

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fusi F, Trezza A, Spiga O, Sgaragli G, Bova S: Cav1.2 channel current block by the PKA inhibitor H-89 in rat tail artery myocytes via a PKA-independent mechanism: Electrophysiological, functional, and molecular docking studies. Biochem Pharmacol. 2017 Sep 15;140:53-63. doi: 10.1016/j.bcp.2017.05.020. Epub 2017 Jun 2. [PubMed:28583845 ]
Liu XM, Peyton KJ, Wang X, Durante W: Sildenafil stimulates the expression of gaseous monoxide-generating enzymes in vascular smooth muscle cells via distinct signaling pathways. Biochem Pharmacol. 2012 Oct 15;84(8):1045-54. doi: 10.1016/j.bcp.2012.07.023. Epub 2012 Aug 1. [PubMed:22864061 ]
Shu M, Zhou Y, Zhu W, Zhang H, Wu S, Chen J, Yan G: MicroRNA 335 is required for differentiation of malignant glioma cells induced by activation of cAMP/protein kinase A pathway. Mol Pharmacol. 2012 Mar;81(3):292-8. doi: 10.1124/mol.111.076166. Epub 2011 Dec 15. [PubMed:22172575 ]
Nadeem A, Ponnoth DS, Ansari HR, Batchelor TP, Dey RD, Ledent C, Mustafa SJ: A2A adenosine receptor deficiency leads to impaired tracheal relaxation via NADPH oxidase pathway in allergic mice. J Pharmacol Exp Ther. 2009 Jul;330(1):99-108. doi: 10.1124/jpet.109.151613. Epub 2009 Apr 24. [PubMed:19395654 ]
Narimatsu N, Harada N, Kurihara H, Nakagata N, Sobue K, Okajima K: Donepezil improves cognitive function in mice by increasing the production of insulin-like growth factor-I in the hippocampus. J Pharmacol Exp Ther. 2009 Jul;330(1):2-12. doi: 10.1124/jpet.108.147280. Epub 2009 Mar 24. [PubMed:19318594 ]
Talontsi, F. M., et al. (2013). Talontsi, F. M., et al, J. Nat. Prod. 76, 97 (2013). J. Nat. Prod..

Showing NP-Card for cryptobeilic acid B (NP0043129)

MOL for NP0043129 (cryptobeilic acid B)

3D MOL for NP0043129 (cryptobeilic acid B)

3D SDF for NP0043129 (cryptobeilic acid B)

3D-SDF for NP0043129 (cryptobeilic acid B)

PDB for NP0043129 (cryptobeilic acid B)

3D PDB for NP0043129 (cryptobeilic acid B)

SMILES for NP0043129 (cryptobeilic acid B)

INCHI for NP0043129 (cryptobeilic acid B)

Structure for NP0043129 (cryptobeilic acid B)

3D Structure for NP0043129 (cryptobeilic acid B)