NP-MRD: Showing NP-Card for Trichophycin C (NP0018797)

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Record Information

Version

2.0

Created at

2021-01-06 04:23:45 UTC

Updated at

2021-07-15 17:29:12 UTC

NP-MRD ID

NP0018797

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trichophycin C

Provided By

NPAtlas

Description

(1E,4R,7R,9R,10S,12E)-2-benzyl-1,13-dichloro-7,9-dimethyltrideca-1,12-diene-4,10-diol belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Trichophycin C is found in Trichodesmium sp. Based on a literature review very few articles have been published on (1E,4R,7R,9R,10S,12E)-2-benzyl-1,13-dichloro-7,9-dimethyltrideca-1,12-diene-4,10-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104383D          

 58 58  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242104383D          

 58 58  0  0  0  0            999 V2000
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   -0.1010   -0.3576   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138   -1.2547   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7933   -2.2864   -2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566   -0.4167   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4414   -2.7434   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5963   -0.0661   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2019   -1.2840   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 17 12  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  1  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  1  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  9 39  1  0  0  0  0
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 13 42  1  0  0  0  0
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 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
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 18 48  1  0  0  0  0
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 20 50  1  0  0  0  0
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 21 53  1  1  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018797

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])C(=C(/[H])Cl)\C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(\[H])=C(/[H])Cl

> <INCHI_IDENTIFIER>
InChI=1S/C22H32Cl2O2/c1-17(13-18(2)22(26)9-6-12-23)10-11-21(25)15-20(16-24)14-19-7-4-3-5-8-19/h3-8,12,16-18,21-22,25-26H,9-11,13-15H2,1-2H3/b12-6+,20-16+/t17-,18-,21-,22+/m1/s1

> <INCHI_KEY>
SJNVRGHRZJFALE-COCHCKKMSA-N

> <FORMULA>
C22H32Cl2O2

> <MOLECULAR_WEIGHT>
399.4

> <EXACT_MASS>
398.1779357

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
44.89876678832949

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E,4R,7R,9R,10S,12E)-2-benzyl-1,13-dichloro-7,9-dimethyltrideca-1,12-diene-4,10-diol

> <ALOGPS_LOGP>
5.65

> <JCHEM_LOGP>
5.969826406999999

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.372328592469835

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.720649281342183

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7136436432556366

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
112.6438

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E,4R,7R,9R,10S,12E)-2-benzyl-1,13-dichloro-7,9-dimethyltrideca-1,12-diene-4,10-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 58  0  0  0  0  0  0  0  0999 V2000
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   -4.9390   -0.3412    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871   -0.4141   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4439   -0.9066   -1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7546   -0.9448   -2.8112 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5046    1.3214   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4414   -2.7434   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8477   -0.1212    2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732   -2.0063    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -0.0137   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596    0.3684    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488    2.5533    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811    3.6144   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763    2.1134   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0735   -1.0005    0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7825   -0.7992    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963   -0.0661   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2019   -1.2840   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 17 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  1
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  1
  6 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
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 15 44  1  0
 16 45  1  0
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 18 47  1  0
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 20 52  1  0
 21 53  1  1
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.042   2.056  -1.122  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.047   1.417   0.237  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.053   0.346   0.321  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.139  -0.729  -0.698  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.955  -1.779  -0.584  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.716  -2.773  -1.568  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.301  -1.198  -0.869  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.392  -2.208  -0.756  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.092  -3.431  -0.365  0.00  0.00           C+0
HETATM   10 Cl   UNK     0       4.405  -4.601  -0.244  0.00  0.00          Cl+0
HETATM   11  C   UNK     0       4.807  -1.860  -1.077  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.301  -0.771  -0.208  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.138   0.531  -0.624  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.578   1.602   0.142  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.200   1.353   1.363  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.356   0.046   1.768  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.915  -1.021   0.998  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.366   0.868   0.588  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.531   1.766   0.680  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.961   2.520  -0.517  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.677   0.999   1.311  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.794   1.821   1.411  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.939  -0.341   0.740  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.287  -0.414  -0.675  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.444  -0.907  -1.089  0.00  0.00           C+0
HETATM   26 Cl   UNK     0      -6.755  -0.945  -2.811  0.00  0.00          Cl+0
HETATM   27  H   UNK     0      -1.505   1.321  -1.836  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.517   3.029  -1.192  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.035   2.102  -1.501  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.689   2.210   0.943  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.053  -0.117   1.326  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.045   0.817   0.161  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.101  -0.358  -1.742  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.114  -1.255  -0.501  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.932  -2.224   0.427  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.793  -2.286  -2.436  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.557  -0.417  -0.092  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.381  -0.769  -1.887  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.115  -3.786  -0.103  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.441  -2.743  -0.882  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.854  -1.519  -2.129  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.654   0.742  -1.578  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.464   2.628  -0.159  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.536   2.202   1.947  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.848  -0.121   2.731  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.073  -2.006   1.383  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.634  -0.014  -0.069  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.260   0.368   1.606  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.249   2.553   1.460  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.681   3.614  -0.476  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.676   2.113  -1.485  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.102   2.591  -0.440  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.355   0.829   2.384  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.472   1.295   1.940  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.074  -1.000   0.968  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.782  -0.799   1.327  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.596  -0.066  -1.424  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.202  -1.284  -0.424  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3   18   30                                             
CONECT    3    2    4   31   32                                             
CONECT    4    3    5   33   34                                             
CONECT    5    4    6    7   35                                             
CONECT    6    5   36                                                       
CONECT    7    5    8   37   38                                             
CONECT    8    7    9   11                                                  
CONECT    9    8   10   39                                                  
CONECT   10    9                                                            
CONECT   11    8   12   40   41                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14   42                                                  
CONECT   14   13   15   43                                                  
CONECT   15   14   16   44                                                  
CONECT   16   15   17   45                                                  
CONECT   17   16   12   46                                                  
CONECT   18    2   19   47   48                                             
CONECT   19   18   20   21   49                                             
CONECT   20   19   50   51   52                                             
CONECT   21   19   22   23   53                                             
CONECT   22   21   54                                                       
CONECT   23   21   24   55   56                                             
CONECT   24   23   25   57                                                  
CONECT   25   24   26   58                                                  
CONECT   26   25                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    2                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38    7                                                            
CONECT   39    9                                                            
CONECT   40   11                                                            
CONECT   41   11                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
CONECT   45   16                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   20                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  116    0
END

RDKit          3D

58 58  0  0  0  0  0  0  0  0999 V2000
   -1.0419    2.0564   -1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470    1.4169    0.2372 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0528    0.3458    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394   -0.7291   -0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -1.7787   -0.5835 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7156   -2.7728   -1.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007   -1.1976   -0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921   -2.2077   -0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -3.4306   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4048   -4.6013   -0.2437 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8070   -1.8599   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3006   -0.7713   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385    0.5306   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782    1.6023    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2000    1.3530    1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562    0.0459    1.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146   -1.0213    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659    0.8678    0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5310    1.7657    0.6803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9613    2.5203   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6767    0.9992    1.3113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7942    1.8209    1.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390   -0.3412    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871   -0.4141   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4439   -0.9066   -1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7546   -0.9448   -2.8112 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5046    1.3214   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170    3.0294   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.1024   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889    2.2096    0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0528   -0.1171    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447    0.8168    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010   -0.3576   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138   -1.2547   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9322   -2.2239    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -2.2864   -2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566   -0.4167   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807   -0.7691   -1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153   -3.7857   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4414   -2.7434   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544   -1.5189   -2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    0.7416   -1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4643    2.6285   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5364    2.2023    1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8477   -0.1212    2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732   -2.0063    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -0.0137   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596    0.3684    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488    2.5533    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811    3.6144   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763    2.1134   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1017    2.5910   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3552    0.8293    2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4717    1.2946    1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0735   -1.0005    0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7825   -0.7992    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963   -0.0661   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2019   -1.2840   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 17 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  1
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  1
  6 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  1
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  1
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₂H₃₂Cl₂O₂

Average Mass

399.4000 Da

Monoisotopic Mass

398.17794 Da

IUPAC Name

(1E,4R,7R,9R,10S,12E)-2-benzyl-1,13-dichloro-7,9-dimethyltrideca-1,12-diene-4,10-diol

Traditional Name

(1E,4R,7R,9R,10S,12E)-2-benzyl-1,13-dichloro-7,9-dimethyltrideca-1,12-diene-4,10-diol

CAS Registry Number

Not Available

SMILES

C[C@H](CC[C@@H](O)C\C(CC1=CC=CC=C1)=C\Cl)C[C@@H](C)[C@@H](O)C\C=C\Cl

InChI Identifier

InChI=1S/C22H32Cl2O2/c1-17(13-18(2)22(26)9-6-12-23)10-11-21(25)15-20(16-24)14-19-7-4-3-5-8-19/h3-8,12,16-18,21-22,25-26H,9-11,13-15H2,1-2H3/b12-6+,20-16+/t17-,18-,21-,22+/m1/s1

InChI Key

SJNVRGHRZJFALE-COCHCKKMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Trichodesmium sp.	NPAtlas	30280904

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Secondary alcohol
Chloroalkene
Haloalkene
Vinyl halide
Vinyl chloride
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	5.65	ALOGPS
logP	5.97	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	14.72	ChemAxon
pKa (Strongest Basic)	-2.7	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	12	ChemAxon
Refractivity	112.64 m³·mol⁻¹	ChemAxon
Polarizability	44.9 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

NPAtlas ID

NPA027277

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

70951829

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146683650

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Trichophycin C (NP0018797)

MOL for NP0018797 (Trichophycin C)

3D MOL for NP0018797 (Trichophycin C)

3D SDF for NP0018797 (Trichophycin C)

3D-SDF for NP0018797 (Trichophycin C)

PDB for NP0018797 (Trichophycin C)

3D PDB for NP0018797 (Trichophycin C)

SMILES for NP0018797 (Trichophycin C)

INCHI for NP0018797 (Trichophycin C)

Structure for NP0018797 (Trichophycin C)

3D Structure for NP0018797 (Trichophycin C)