NP-MRD: Showing NP-Card for 5-(8'Z,11'Z-heptadienyl)-resorcinol (NP0025298)

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Record Information

Version

2.0

Created at

2021-06-19 17:27:28 UTC

Updated at

2021-06-29 23:50:10 UTC

NP-MRD ID

NP0025298

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-(8'Z,11'Z-heptadienyl)-resorcinol

Provided By

JEOL Database JEOL Logo

Description

5-(8'Z,11'Z-heptadienyl)-resorcinol is found in Embelia ribes, Gloeostereum incarnatum, Mangifera indica L.) and Stylogyne turbacensis. 5-(8'Z,11'Z-heptadienyl)-resorcinol was first documented in 2008 (Knodler, M., et al.). Based on a literature review very few articles have been published on 5-((8z,11z)-heptadeca-8,11-dien-1-yl)resorcinol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119273D          

 61 61  0  0  0  0            999 V2000
   -2.8862   -2.2127   -3.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862   -2.5144   -2.5124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8943   -3.4851   -2.0637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9777   -3.7583   -0.5612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8600   -4.6968   -0.1034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9126   -4.9092    1.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437   -4.4617    2.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -3.6459    2.0836 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.9629   -1.0999    2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2235   -0.0035    0.0826 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.0013    0.8796    2.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833    3.2343    2.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9116   -2.8104   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9690   -5.6708   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -4.3007   -0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658   -5.4886    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489   -4.7111    3.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306   -4.1451    2.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0343   -2.2272    3.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25 23  2  0  0  0  0
  2  1  1  0  0  0  0
 18 17  1  0  0  0  0
  5  4  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 23 22  1  0  0  0  0
 15 14  1  0  0  0  0
  4  3  1  0  0  0  0
 14 13  1  0  0  0  0
 22 20  2  0  0  0  0
 13 12  1  0  0  0  0
  6  5  1  0  0  0  0
 12 11  1  0  0  0  0
 20 19  1  0  0  0  0
 11 10  1  0  0  0  0
  3  2  1  0  0  0  0
 10  9  2  0  0  0  0
 19 18  2  0  0  0  0
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  7  6  2  0  0  0  0
 23 24  1  0  0  0  0
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  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7 38  1  0  0  0  0
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  9 41  1  0  0  0  0
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 24 60  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
M  END

     RDKit          3D

 61 61  0  0  0  0  0  0  0  0999 V2000
   -2.8862   -2.2127   -3.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0437   -4.4617    2.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -3.6459    2.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9460    1.1715   -1.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    2.5919   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192119273D          

 61 61  0  0  0  0            999 V2000
   -2.8862   -2.2127   -3.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862   -2.5144   -2.5124 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.0013    0.8796    2.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8630    4.5103   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    3.7407   -1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111    2.0685   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524    0.9845    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380    0.1095    2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988    3.2550    3.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0568    5.5023    3.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    5.2899    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 23  2  0  0  0  0
  2  1  1  0  0  0  0
 18 17  1  0  0  0  0
  5  4  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 23 22  1  0  0  0  0
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  4  3  1  0  0  0  0
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  6  5  1  0  0  0  0
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  3  2  1  0  0  0  0
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  7  6  2  0  0  0  0
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  2 29  1  0  0  0  0
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 21 58  1  0  0  0  0
 24 60  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025298

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C(O[H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h6-7,9-10,18-20,24-25H,2-5,8,11-17H2,1H3/b7-6-,10-9-

> <INCHI_KEY>
LQLSZSURMCEKFF-HZJYTTRNSA-N

> <FORMULA>
C23H36O2

> <MOLECULAR_WEIGHT>
344.539

> <EXACT_MASS>
344.271530399

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
42.14845845751716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(8Z,11Z)-heptadeca-8,11-dien-1-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
8.39

> <JCHEM_LOGP>
8.268791888666666

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.811350807001979

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.359032641616453

> <JCHEM_PKA_STRONGEST_BASIC>
-5.665057916048885

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
110.91019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(8Z,11Z)-heptadeca-8,11-dien-1-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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  8 39  1  0
  8 40  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      -2.886  -2.213  -3.999  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.986  -2.514  -2.512  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.894  -3.485  -2.064  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.978  -3.758  -0.561  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.860  -4.697  -0.103  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.913  -4.909   1.383  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.044  -4.462   2.305  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.198  -3.646   2.084  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.053  -2.267   2.662  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.963  -1.100   2.002  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.951  -0.887   0.515  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.224  -0.004   0.083  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.222   0.307  -1.420  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.946   1.172  -1.910  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.923   2.592  -1.338  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.059   3.479  -1.866  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.468   3.068  -1.417  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.670   3.125   0.078  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.782   1.945   0.829  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.924   2.011   2.214  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001   0.880   2.972  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.983   3.234   2.871  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.887   4.403   2.124  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.938   5.630   2.718  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.729   4.359   0.742  0.00  0.00           C+0
HETATM   26  H   UNK     0      -3.678  -1.519  -4.299  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.992  -3.126  -4.593  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.923  -1.754  -4.242  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.973  -2.939  -2.296  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.906  -1.577  -1.950  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.910  -3.068  -2.307  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.990  -4.428  -2.615  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.912  -2.810  -0.014  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.954  -4.197  -0.322  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.969  -5.671  -0.596  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.108  -4.301  -0.422  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.766  -5.489   1.735  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.249  -4.711   3.346  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.031  -4.145   2.594  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.489  -3.613   1.032  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.034  -2.227   3.751  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.887  -0.192   2.603  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.899  -0.414   0.246  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.902  -1.833  -0.033  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.162  -0.518   0.325  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.235   0.928   0.660  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.214  -0.638  -1.977  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.165   0.806  -1.674  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.895   0.677  -1.683  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.887   1.233  -3.004  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.953   2.571  -0.245  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.030   3.063  -1.611  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.028   3.485  -2.962  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.863   4.510  -1.547  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.199   3.741  -1.885  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.711   2.068  -1.795  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.752   0.985   0.325  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.838   0.110   2.401  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.099   3.255   3.949  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.057   5.502   3.674  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.650   5.290   0.187  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3   29   30                                             
CONECT    3    4    2   31   32                                             
CONECT    4    5    3   33   34                                             
CONECT    5    4    6   35   36                                             
CONECT    6    5    7   37                                                  
CONECT    7    6    8   38                                                  
CONECT    8    9    7   39   40                                             
CONECT    9   10    8   41                                                  
CONECT   10   11    9   42                                                  
CONECT   11   12   10   43   44                                             
CONECT   12   13   11   45   46                                             
CONECT   13   14   12   47   48                                             
CONECT   14   15   13   49   50                                             
CONECT   15   16   14   51   52                                             
CONECT   16   17   15   53   54                                             
CONECT   17   18   16   55   56                                             
CONECT   18   17   19   25                                                  
CONECT   19   20   18   57                                                  
CONECT   20   22   19   21                                                  
CONECT   21   20   58                                                       
CONECT   22   23   20   59                                                  
CONECT   23   25   22   24                                                  
CONECT   24   23   60                                                       
CONECT   25   23   18   61                                                  
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    2                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   19                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  122    0
END

RDKit          3D

61 61  0  0  0  0  0  0  0  0999 V2000
   -2.8862   -2.2127   -3.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862   -2.5144   -2.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8943   -3.4851   -2.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777   -3.7583   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600   -4.6968   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126   -4.9092    1.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437   -4.4617    2.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -3.6459    2.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -2.2669    2.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629   -1.0999    2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512   -0.8872    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235   -0.0035    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2224    0.3065   -1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460    1.1715   -1.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    2.5919   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0589    3.4786   -1.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684    3.0684   -1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    3.1249    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816    1.9454    0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9237    2.0113    2.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013    0.8796    2.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833    3.2343    2.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873    4.4030    2.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384    5.6303    2.7180 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    4.3585    0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777   -1.5189   -4.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916   -3.1262   -4.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225   -1.7536   -4.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733   -2.9389   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9061   -1.5766   -1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097   -3.0676   -2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895   -4.4283   -2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116   -2.8104   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9544   -4.1975   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690   -5.6708   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -4.3007   -0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658   -5.4886    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489   -4.7111    3.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306   -4.1451    2.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886   -3.6130    1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0343   -2.2272    3.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867   -0.1920    2.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988   -0.4144    0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016   -1.8330   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619   -0.5183    0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345    0.9280    0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137   -0.6376   -1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653    0.8063   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949    0.6774   -1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8869    1.2333   -3.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9530    2.5708   -0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    3.0625   -1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283    3.4850   -2.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630    4.5103   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    3.7407   -1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111    2.0685   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524    0.9845    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380    0.1095    2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988    3.2550    3.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0568    5.5023    3.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    5.2899    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 23  2  0
  2  1  1  0
 18 17  1  0
  5  4  1  0
 17 16  1  0
 16 15  1  0
 23 22  1  0
 15 14  1  0
  4  3  1  0
 14 13  1  0
 22 20  2  0
 13 12  1  0
  6  5  1  0
 12 11  1  0
 20 19  1  0
 11 10  1  0
  3  2  1  0
 10  9  2  0
 19 18  2  0
 20 21  1  0
  7  6  2  0
 23 24  1  0
 18 25  1  0
  9  8  1  0
  8  7  1  0
  7 38  1  0
  6 37  1  0
  5 35  1  0
  5 36  1  0
  4 33  1  0
  4 34  1  0
  3 31  1  0
  3 32  1  0
  2 29  1  0
  2 30  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 22 59  1  0
 19 57  1  0
 25 61  1  0
 17 55  1  0
 17 56  1  0
 16 53  1  0
 16 54  1  0
 15 51  1  0
 15 52  1  0
 14 49  1  0
 14 50  1  0
 13 47  1  0
 13 48  1  0
 12 45  1  0
 12 46  1  0
 11 43  1  0
 11 44  1  0
 10 42  1  0
  9 41  1  0
 21 58  1  0
 24 60  1  0
  8 39  1  0
  8 40  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₆O₂

Average Mass

344.5390 Da

Monoisotopic Mass

344.27153 Da

IUPAC Name

5-[(8Z,11Z)-heptadeca-8,11-dien-1-yl]benzene-1,3-diol

Traditional Name

5-[(8Z,11Z)-heptadeca-8,11-dien-1-yl]benzene-1,3-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C([H])C(O[H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h6-7,9-10,18-20,24-25H,2-5,8,11-17H2,1H3/b7-6-,10-9-

InChI Key

LQLSZSURMCEKFF-HZJYTTRNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃CN, 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
Embelia ribes	LOTUS Database	35616633
Embelia ribes Burm.	KNApSAcK Database	22123792
Gloeostereum incarnatum	LOTUS Database	35616633
Mangifera indica	JEOL database	Knodler, M., et al, Phytochem. 69, 988 (2008)
Stylogyne turbacensis	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	8.39	ALOGPS
logP	8.27	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	9.36	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	110.91 m³·mol⁻¹	ChemAxon
Polarizability	42.15 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

C00041279

Chemspider ID

10473569

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14235913

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Knodler, M., et al. (2008). Knodler, M., et al, Phytochem. 69, 988 (2008). Phytochem..

Showing NP-Card for 5-(8'Z,11'Z-heptadienyl)-resorcinol (NP0025298)

MOL for NP0025298 (5-(8'Z,11'Z-heptadienyl)-resorcinol)

3D MOL for NP0025298 (5-(8'Z,11'Z-heptadienyl)-resorcinol)

3D SDF for NP0025298 (5-(8'Z,11'Z-heptadienyl)-resorcinol)

3D-SDF for NP0025298 (5-(8'Z,11'Z-heptadienyl)-resorcinol)

PDB for NP0025298 (5-(8'Z,11'Z-heptadienyl)-resorcinol)

3D PDB for NP0025298 (5-(8'Z,11'Z-heptadienyl)-resorcinol)

SMILES for NP0025298 (5-(8'Z,11'Z-heptadienyl)-resorcinol)

INCHI for NP0025298 (5-(8'Z,11'Z-heptadienyl)-resorcinol)

Structure for NP0025298 (5-(8'Z,11'Z-heptadienyl)-resorcinol)

3D Structure for NP0025298 (5-(8'Z,11'Z-heptadienyl)-resorcinol)