NP-MRD: Showing NP-Card for Chabrolol B (NP0025436)

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Record Information

Version

2.0

Created at

2021-06-19 17:33:54 UTC

Updated at

2021-06-29 23:50:24 UTC

NP-MRD ID

NP0025436

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chabrolol B

Provided By

JEOL Database JEOL Logo

Description

(1R,2R,5R,7R,10E,12R,13R)-2,7,13-trimethyl-6-oxatricyclo[10.3.0.0⁵,⁷]Pentadec-10-ene-2,13-diol 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 ). Chabrolol B is found in Nephthea chabroli. Chabrolol B was first documented in 2001 (Zhang, W.-H., et al.). Based on a literature review very few articles have been published on (1R,2R,5R,7R,10E,12R,13R)-2,7,13-trimethyl-6-oxatricyclo[10.3.0.0⁵,⁷]Pentadec-10-ene-2,13-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119333D          

 48 50  0  0  0  0            999 V2000
    0.1921    5.3037   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956    4.0943   -1.4733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8481    4.4812   -1.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    3.6611   -2.7939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1304    2.1592   -2.9469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9150    1.7457   -1.6937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5184    2.7986   -0.6146 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7835    2.5464    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    2.2628    1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557    1.9888    2.1489 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2787    0.5379    2.6377 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3169   -0.4561    1.5023 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5241   -0.4271    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356   -1.7984    1.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905   -1.0646    1.0694 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7443   -1.5595   -0.3212 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5320   -0.3971   -1.3041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8855    0.2382   -1.3176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7540   -0.5590   -2.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    0.1002   -0.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    6.1849   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703    5.5570    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    5.1405   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    4.7909   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    4.2164   -3.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449    3.8107   -2.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    1.9629   -3.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163    1.6196   -3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738    1.9654   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353    2.8615    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985    2.5933   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    2.1948    2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046    2.6587    3.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    2.2437    1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980    0.4387    3.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    0.3107    3.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117   -1.3284   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -0.3550    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    0.4358   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815   -0.7529    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -2.2343   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5968   -2.1569   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.3597   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651   -0.7580   -2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -0.1917   -2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -1.6147   -2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -0.4998   -3.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    0.4351   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0  0  0  0
 12 15  1  0  0  0  0
  7  8  1  0  0  0  0
  4  2  1  0  0  0  0
  8  9  2  0  0  0  0
  2  7  1  0  0  0  0
  9 10  1  0  0  0  0
  7  6  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
  6  5  1  0  0  0  0
  2  3  1  6  0  0  0
  5  4  1  0  0  0  0
  2  1  1  0  0  0  0
 14 12  1  0  0  0  0
 12 13  1  6  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 18 17  1  0  0  0  0
  6 29  1  6  0  0  0
 15 14  1  0  0  0  0
  7 30  1  1  0  0  0
 17 16  1  0  0  0  0
 15 40  1  1  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
  3 24  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
M  END

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
    0.1921    5.3037   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956    4.0943   -1.4733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8481    4.4812   -1.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    3.6611   -2.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304    2.1592   -2.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150    1.7457   -1.6937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5184    2.7986   -0.6146 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7835    2.5464    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    2.2628    1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557    1.9888    2.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787    0.5379    2.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169   -0.4561    1.5023 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5241   -0.4271    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356   -1.7984    1.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905   -1.0646    1.0694 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7443   -1.5595   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -0.3971   -1.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855    0.2382   -1.3176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7540   -0.5590   -2.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    0.1002   -0.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    6.1849   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703    5.5570    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    5.1405   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    4.7909   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    4.2164   -3.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449    3.8107   -2.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    1.9629   -3.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163    1.6196   -3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738    1.9654   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353    2.8615    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985    2.5933   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    2.1948    2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046    2.6587    3.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    2.2437    1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980    0.4387    3.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    0.3107    3.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117   -1.3284   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -0.3550    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    0.4358   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815   -0.7529    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -2.2343   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5968   -2.1569   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.3597   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651   -0.7580   -2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -0.1917   -2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -1.6147   -2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -0.4998   -3.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    0.4351   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 12 15  1  0
  7  8  1  0
  4  2  1  0
  8  9  2  0
  2  7  1  0
  9 10  1  0
  7  6  1  0
 10 11  1  0
 12 11  1  0
  6  5  1  0
  2  3  1  6
  5  4  1  0
  2  1  1  0
 14 12  1  0
 12 13  1  6
  6 18  1  0
 18 19  1  0
 18 20  1  1
 18 17  1  0
  6 29  1  6
 15 14  1  0
  7 30  1  1
 17 16  1  0
 15 40  1  1
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
 17 43  1  0
 17 44  1  0
 16 41  1  0
 16 42  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
  3 24  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
M  END


  Mrv1652306192119333D          

 48 50  0  0  0  0            999 V2000
    0.1921    5.3037   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956    4.0943   -1.4733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8481    4.4812   -1.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    3.6611   -2.7939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1304    2.1592   -2.9469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9150    1.7457   -1.6937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5184    2.7986   -0.6146 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7835    2.5464    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    2.2628    1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557    1.9888    2.1489 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2787    0.5379    2.6377 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3169   -0.4561    1.5023 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5241   -0.4271    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356   -1.7984    1.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905   -1.0646    1.0694 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7443   -1.5595   -0.3212 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5320   -0.3971   -1.3041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8855    0.2382   -1.3176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7540   -0.5590   -2.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    0.1002   -0.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    6.1849   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703    5.5570    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    5.1405   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    4.7909   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    4.2164   -3.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449    3.8107   -2.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    1.9629   -3.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163    1.6196   -3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738    1.9654   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353    2.8615    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985    2.5933   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    2.1948    2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046    2.6587    3.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    2.2437    1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980    0.4387    3.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    0.3107    3.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117   -1.3284   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -0.3550    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    0.4358   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815   -0.7529    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -2.2343   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5968   -2.1569   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.3597   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651   -0.7580   -2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -0.1917   -2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -1.6147   -2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -0.4998   -3.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    0.4351   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0  0  0  0
 12 15  1  0  0  0  0
  7  8  1  0  0  0  0
  4  2  1  0  0  0  0
  8  9  2  0  0  0  0
  2  7  1  0  0  0  0
  9 10  1  0  0  0  0
  7  6  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
  6  5  1  0  0  0  0
  2  3  1  6  0  0  0
  5  4  1  0  0  0  0
  2  1  1  0  0  0  0
 14 12  1  0  0  0  0
 12 13  1  6  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 18 17  1  0  0  0  0
  6 29  1  6  0  0  0
 15 14  1  0  0  0  0
  7 30  1  1  0  0  0
 17 16  1  0  0  0  0
 15 40  1  1  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
  3 24  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025436

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O3/c1-15(18)10-7-13-12(15)6-4-5-9-17(3)14(20-17)8-11-16(13,2)19/h4,6,12-14,18-19H,5,7-11H2,1-3H3/b6-4+/t12-,13-,14-,15-,16-,17-/m1/s1

> <INCHI_KEY>
VWCSZBNTUJEAFU-LFMVQRTISA-N

> <FORMULA>
C17H28O3

> <MOLECULAR_WEIGHT>
280.408

> <EXACT_MASS>
280.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
31.731655562161272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,5R,7R,10E,12R,13R)-2,7,13-trimethyl-6-oxatricyclo[10.3.0.0^{5,7}]pentadec-10-ene-2,13-diol

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.0074964626666665

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.046281843370537

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.436625446113702

> <JCHEM_PKA_STRONGEST_BASIC>
-2.902921722148209

> <JCHEM_POLAR_SURFACE_AREA>
52.989999999999995

> <JCHEM_REFRACTIVITY>
80.24409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,7R,10E,12R,13R)-2,7,13-trimethyl-6-oxatricyclo[10.3.0.0^{5,7}]pentadec-10-ene-2,13-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
    0.1921    5.3037   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956    4.0943   -1.4733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8481    4.4812   -1.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    3.6611   -2.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304    2.1592   -2.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150    1.7457   -1.6937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5184    2.7986   -0.6146 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7835    2.5464    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    2.2628    1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557    1.9888    2.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787    0.5379    2.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169   -0.4561    1.5023 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5241   -0.4271    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356   -1.7984    1.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905   -1.0646    1.0694 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7443   -1.5595   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -0.3971   -1.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855    0.2382   -1.3176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7540   -0.5590   -2.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    0.1002   -0.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    6.1849   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703    5.5570    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    5.1405   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    4.7909   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    4.2164   -3.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449    3.8107   -2.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    1.9629   -3.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163    1.6196   -3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738    1.9654   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353    2.8615    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985    2.5933   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    2.1948    2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046    2.6587    3.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    2.2437    1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980    0.4387    3.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    0.3107    3.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117   -1.3284   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -0.3550    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    0.4358   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815   -0.7529    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -2.2343   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5968   -2.1569   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.3597   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651   -0.7580   -2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -0.1917   -2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -1.6147   -2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -0.4998   -3.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    0.4351   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 12 15  1  0
  7  8  1  0
  4  2  1  0
  8  9  2  0
  2  7  1  0
  9 10  1  0
  7  6  1  0
 10 11  1  0
 12 11  1  0
  6  5  1  0
  2  3  1  6
  5  4  1  0
  2  1  1  0
 14 12  1  0
 12 13  1  6
  6 18  1  0
 18 19  1  0
 18 20  1  1
 18 17  1  0
  6 29  1  6
 15 14  1  0
  7 30  1  1
 17 16  1  0
 15 40  1  1
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
 17 43  1  0
 17 44  1  0
 16 41  1  0
 16 42  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
  3 24  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       0.192   5.304  -0.846  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.496   4.094  -1.473  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.848   4.481  -1.768  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.159   3.661  -2.794  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.130   2.159  -2.947  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.915   1.746  -1.694  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.518   2.799  -0.615  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.784   2.546   0.112  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.865   2.263   1.423  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.156   1.989   2.149  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.279   0.538   2.638  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.317  -0.456   1.502  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.524  -0.427   0.612  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.936  -1.798   1.858  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.991  -1.065   1.069  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.744  -1.560  -0.321  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.532  -0.397  -1.304  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.886   0.238  -1.318  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.754  -0.559  -2.313  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.515   0.100  -0.040  0.00  0.00           O+0
HETATM   21  H   UNK     0       0.080   6.185  -1.488  0.00  0.00           H+0
HETATM   22  H   UNK     0      -0.270   5.557   0.114  0.00  0.00           H+0
HETATM   23  H   UNK     0       1.262   5.141  -0.683  0.00  0.00           H+0
HETATM   24  H   UNK     0      -2.252   4.791  -0.938  0.00  0.00           H+0
HETATM   25  H   UNK     0      -0.237   4.216  -3.651  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.245   3.811  -2.769  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.712   1.963  -3.854  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.816   1.620  -3.047  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.974   1.965  -1.909  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.335   2.861   0.117  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.698   2.593  -0.476  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.045   2.195   2.017  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.205   2.659   3.016  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.014   2.244   1.516  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.198   0.439   3.228  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.450   0.311   3.321  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.612  -1.328  -0.002  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.438  -0.355   1.211  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.490   0.436  -0.059  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.082  -0.753   1.567  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.119  -2.234  -0.326  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.597  -2.157  -0.665  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.293   0.360  -1.106  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.765  -0.758  -2.315  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.787  -0.192  -2.318  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.810  -1.615  -2.024  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.364  -0.500  -3.334  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.425   0.435  -0.114  0.00  0.00           H+0
CONECT    1    2   21   22   23                                             
CONECT    2    4    7    3    1                                             
CONECT    3    2   24                                                       
CONECT    4    2    5   25   26                                             
CONECT    5    6    4   27   28                                             
CONECT    6    7    5   18   29                                             
CONECT    7    8    2    6   30                                             
CONECT    8    7    9   31                                                  
CONECT    9    8   10   32                                                  
CONECT   10    9   11   33   34                                             
CONECT   11   10   12   35   36                                             
CONECT   12   15   11   14   13                                             
CONECT   13   12   37   38   39                                             
CONECT   14   12   15                                                       
CONECT   15   16   12   14   40                                             
CONECT   16   15   17   41   42                                             
CONECT   17   18   16   43   44                                             
CONECT   18    6   19   20   17                                             
CONECT   19   18   45   46   47                                             
CONECT   20   18   48                                                       
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    3                                                            
CONECT   25    4                                                            
CONECT   26    4                                                            
CONECT   27    5                                                            
CONECT   28    5                                                            
CONECT   29    6                                                            
CONECT   30    7                                                            
CONECT   31    8                                                            
CONECT   32    9                                                            
CONECT   33   10                                                            
CONECT   34   10                                                            
CONECT   35   11                                                            
CONECT   36   11                                                            
CONECT   37   13                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   19                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

RDKit          3D

48 50  0  0  0  0  0  0  0  0999 V2000
    0.1921    5.3037   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956    4.0943   -1.4733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8481    4.4812   -1.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    3.6611   -2.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304    2.1592   -2.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150    1.7457   -1.6937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5184    2.7986   -0.6146 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7835    2.5464    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    2.2628    1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557    1.9888    2.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787    0.5379    2.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169   -0.4561    1.5023 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5241   -0.4271    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356   -1.7984    1.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905   -1.0646    1.0694 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7443   -1.5595   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -0.3971   -1.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855    0.2382   -1.3176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7540   -0.5590   -2.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    0.1002   -0.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    6.1849   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703    5.5570    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    5.1405   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    4.7909   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    4.2164   -3.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449    3.8107   -2.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    1.9629   -3.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163    1.6196   -3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738    1.9654   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353    2.8615    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985    2.5933   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    2.1948    2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046    2.6587    3.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    2.2437    1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980    0.4387    3.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    0.3107    3.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117   -1.3284   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -0.3550    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    0.4358   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815   -0.7529    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -2.2343   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5968   -2.1569   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.3597   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651   -0.7580   -2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -0.1917   -2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -1.6147   -2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -0.4998   -3.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    0.4351   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 12 15  1  0
  7  8  1  0
  4  2  1  0
  8  9  2  0
  2  7  1  0
  9 10  1  0
  7  6  1  0
 10 11  1  0
 12 11  1  0
  6  5  1  0
  2  3  1  6
  5  4  1  0
  2  1  1  0
 14 12  1  0
 12 13  1  6
  6 18  1  0
 18 19  1  0
 18 20  1  1
 18 17  1  0
  6 29  1  6
 15 14  1  0
  7 30  1  1
 17 16  1  0
 15 40  1  1
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
 17 43  1  0
 17 44  1  0
 16 41  1  0
 16 42  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
  3 24  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₇H₂₈O₃

Average Mass

280.4080 Da

Monoisotopic Mass

280.20384 Da

IUPAC Name

(1R,2R,5R,7R,10E,12R,13R)-2,7,13-trimethyl-6-oxatricyclo[10.3.0.0^{5,7}]pentadec-10-ene-2,13-diol

Traditional Name

(1R,2R,5R,7R,10E,12R,13R)-2,7,13-trimethyl-6-oxatricyclo[10.3.0.0^{5,7}]pentadec-10-ene-2,13-diol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C17H28O3/c1-15(18)10-7-13-12(15)6-4-5-9-17(3)14(20-17)8-11-16(13,2)19/h4,6,12-14,18-19H,5,7-11H2,1-3H3/b6-4+/t12-,13-,14-,15-,16-,17-/m1/s1

InChI Key

VWCSZBNTUJEAFU-LFMVQRTISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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

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
Nephthea chabroli	JEOL database	Zhang, W.-H., et al, Tetrahedron Letts. 42, 4681 (2001)

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Substituents

Tertiary alcohol
Cyclic alcohol
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	2.59	ALOGPS
logP	2.01	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	14.44	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.99 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	80.24 m³·mol⁻¹	ChemAxon
Polarizability	31.73 Å³	ChemAxon
Number of Rings	3	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

10235350

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15519996

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang, W.-H., et al. (2001). Zhang, W.-H., et al, Tetrahedron Letts. 42, 4681 (2001). Tetrahedron Lett.

Showing NP-Card for Chabrolol B (NP0025436)

MOL for NP0025436 (Chabrolol B)

3D MOL for NP0025436 (Chabrolol B)

3D SDF for NP0025436 (Chabrolol B)

3D-SDF for NP0025436 (Chabrolol B)

PDB for NP0025436 (Chabrolol B)

3D PDB for NP0025436 (Chabrolol B)

SMILES for NP0025436 (Chabrolol B)

INCHI for NP0025436 (Chabrolol B)

Structure for NP0025436 (Chabrolol B)

3D Structure for NP0025436 (Chabrolol B)