NP-MRD: Showing NP-Card for Pectenotoxin 6 (NP0341776)

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Record Information

Version

2.0

Created at

2024-09-12 10:48:38 UTC

Updated at

2024-09-12 10:48:38 UTC

NP-MRD ID

NP0341776

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pectenotoxin 6

Description

Not Available

Structure

MOL SDF PDB SMILES InChI

5468697
  Mrv1652307301920082D          

131139  0  0  1  0            999 V2000
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M  END

5468697
  Mrv1652307301920082D          

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M  END
> <DATABASE_ID>
NP0341776

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]12O[C@]3(O[C@@]([H])(C1([H])[H])[C@]1([H])O[C@@](C([H])([H])[H])(C([H])([H])C1=O)[C@@]([H])(O[H])[C@]1([H])O[C@@]4(O[C@]([H])(C([H])([H])C([H])([H])C4([H])[H])[C@@]([H])(C(=O)O[C@@]4([H])C([H])([H])[C@@]([H])(O[C@@]4([H])\C([H])=C(/[H])\C(=C([H])\[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]4(O[C@@]3([H])C([H])([H])C4([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@]3(O[H])OC([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]3([H])O[H])C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H68O16/c1-25-9-10-31-33(21-36(56-31)47(54)38(49)27(3)13-19-55-47)57-40(51)28(4)30-8-7-14-45(58-30)16-11-32(59-45)39(50)43(6)23-29(48)37(62-43)34-24-44(41(52)53)17-18-46(60-34,63-44)35-12-15-42(5,61-35)22-26(2)20-25/h9-10,20,26-28,30-39,49-50,54H,7-8,11-19,21-24H2,1-6H3,(H,52,53)/b10-9+,25-20+/t26-,27+,28+,30-,31+,32-,33+,34+,35+,36-,37-,38+,39+,42+,43+,44-,45-,46-,47+/m1/s1

> <INCHI_KEY>
IJSPTHZVVHPQQN-DPCJHPGCSA-N

> <FORMULA>
C47H68O16

> <MOLECULAR_WEIGHT>
889.045

> <EXACT_MASS>
888.45073611

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
94.286930595136

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,7S,8E,10E,12S,14R,16S,19S,20R,24R,27R,28S,29S,32S,33S,35R)-14-[(2R,3S,4S)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1^{1,35}.1^{2,5}.1^{20,24}.1^{24,27}.1^{29,32}.0^{12,16}]tritetraconta-8,10-diene-35-carboxylic acid

> <JCHEM_LOGP>
4.828052511666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.218226879547325

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.520290689445764

> <JCHEM_PKA_STRONGEST_BASIC>
-3.654784560343347

> <JCHEM_POLAR_SURFACE_AREA>
215.19999999999996

> <JCHEM_REFRACTIVITY>
222.578

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,7S,8E,10E,12S,14R,16S,19S,20R,24R,27R,28S,29S,32S,33S,35R)-14-[(2R,3S,4S)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1^{1,35}.1^{2,5}.1^{20,24}.1^{24,27}.1^{29,32}.0^{12,16}]tritetraconta-8,10-diene-35-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-JUL-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 5468697                                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-19         0                                  
HETATM    1  O   UNK     0      11.954   6.364   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      10.731   5.220   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      13.782   2.466   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.070   7.102   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.300   2.677   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       5.366   0.232   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.024   6.643   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      14.703   9.881   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       9.247   4.228   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      12.102  10.474   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      10.763  -6.511   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.195  -2.898   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.947  -9.851   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      10.241  -8.099   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       7.055  -6.243   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       7.301  -4.622   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.118   4.552   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.888   7.925   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.348   3.029   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.506   5.220   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.388   6.721   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.849   6.721   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.348   7.925   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.582   1.695   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.955   7.284   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.011   0.943   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.541   0.493   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.507   5.669   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.985   5.439   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.842   4.920   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.119   5.763   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.231   9.427   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.214   3.916   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.445   0.381   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.539   1.763   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.215   1.904   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.790   3.371   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.017   1.864   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.164   6.422   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.674  -1.142   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.965   2.405   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.605  -0.682   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.228   1.481   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.046  -0.073   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.433  -2.213   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.086  -0.526   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.470  -2.102   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.280  -6.895   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.424  -4.420   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.718  -8.328   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.455  -5.605   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.858  -4.983   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.672  -3.127   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      14.700  -3.625   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.630  -3.527   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.284  -7.766   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.080  -8.726   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.062  -4.023   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.310 -10.249   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.496  -4.586   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.743 -10.812   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      16.133  -4.188   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       4.647  -8.164   0.000  0.00  0.00           C+0
HETATM   64  H   UNK     0      11.062   3.271   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      13.719   4.289   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      14.461   5.220   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      10.097   7.998   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      14.709   6.307   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      14.444   7.468   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      11.561   8.856   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      10.488   8.340   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      10.820   2.271   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      10.915   1.011   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.814   8.585   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      11.725  -0.005   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      12.932  -0.378   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.030   5.463   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.249   4.171   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.487   4.216   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.083   4.576   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      16.399   0.357   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      15.634   1.316   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      15.811   1.157   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      15.962   2.499   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      14.620   2.650   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.514   4.285   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.858   3.162   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.065   1.790   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.023   0.909   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.632   7.255   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.332   6.890   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.697   5.590   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0      16.443  -1.709   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0       7.653   3.067   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.430   3.196   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.405  -1.206   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0       9.143   1.209   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0       8.651   2.336   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0       8.262  -1.003   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0       9.000  -0.020   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.080   6.501   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0      14.915  10.812   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0       5.489  -2.355   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0      17.468  -1.402   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0      17.961  -0.145   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0      16.704   0.349   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0      13.581  -1.754   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0       7.978  -7.023   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0      10.253  -3.407   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0       7.784  -4.927   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0       7.710  -6.202   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0      12.077  -5.461   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0       4.815  -3.029   0.000  0.00  0.00           H+0
HETATM  114  H   UNK     0       5.132  -4.341   0.000  0.00  0.00           H+0
HETATM  115  H   UNK     0       6.445  -4.025   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0       6.395  -7.417   0.000  0.00  0.00           H+0
HETATM  117  H   UNK     0       5.334  -9.321   0.000  0.00  0.00           H+0
HETATM  118  H   UNK     0      11.920  -3.079   0.000  0.00  0.00           H+0
HETATM  119  H   UNK     0       5.355 -10.225   0.000  0.00  0.00           H+0
HETATM  120  H   UNK     0       6.120 -11.185   0.000  0.00  0.00           H+0
HETATM  121  H   UNK     0      13.638  -5.530   0.000  0.00  0.00           H+0
HETATM  122  H   UNK     0       7.245 -11.626   0.000  0.00  0.00           H+0
HETATM  123  H   UNK     0       8.459 -11.443   0.000  0.00  0.00           H+0
HETATM  124  H   UNK     0      15.785  -5.077   0.000  0.00  0.00           H+0
HETATM  125  H   UNK     0      17.022  -4.537   0.000  0.00  0.00           H+0
HETATM  126  H   UNK     0      16.482  -3.299   0.000  0.00  0.00           H+0
HETATM  127  H   UNK     0       4.995  -7.275   0.000  0.00  0.00           H+0
HETATM  128  H   UNK     0       3.758  -7.815   0.000  0.00  0.00           H+0
HETATM  129  H   UNK     0       4.298  -9.052   0.000  0.00  0.00           H+0
HETATM  130  H   UNK     0      10.836  -8.845   0.000  0.00  0.00           H+0
HETATM  131  H   UNK     0       6.166  -5.894   0.000  0.00  0.00           H+0
CONECT    1   17   18                                                       
CONECT    2   17   21                                                       
CONECT    3   19   26                                                       
CONECT    4   25   28                                                       
CONECT    5   33   35                                                       
CONECT    6   35   42                                                       
CONECT    7   29  101                                                       
CONECT    8   32  102                                                       
CONECT    9   31                                                            
CONECT   10   32                                                            
CONECT   11   48   52                                                       
CONECT   12   49   53                                                       
CONECT   13   50   61                                                       
CONECT   14   50  130                                                       
CONECT   15   56  131                                                       
CONECT   16   53                                                            
CONECT   17    1    2   19   20                                             
CONECT   18    1   22   23   32                                             
CONECT   19    3   17   24   64                                             
CONECT   20   17   22   65   66                                             
CONECT   21    2   23   25   67                                             
CONECT   22   18   20   68   69                                             
CONECT   23   18   21   70   71                                             
CONECT   24   19   27   72   73                                             
CONECT   25    4   21   31   74                                             
CONECT   26    3   27   34   36                                             
CONECT   27   24   26   75   76                                             
CONECT   28    4   29   30   39                                             
CONECT   29    7   28   33   77                                             
CONECT   30   28   31   78   79                                             
CONECT   31    9   25   30                                                  
CONECT   32    8   10   18                                                  
CONECT   33    5   29   37   80                                             
CONECT   34   26   40   81   82                                             
CONECT   35    5    6   38   41                                             
CONECT   36   26   83   84   85                                             
CONECT   37   33   38   86   87                                             
CONECT   38   35   37   88   89                                             
CONECT   39   28   90   91   92                                             
CONECT   40   34   46   47   93                                             
CONECT   41   35   43   94   95                                             
CONECT   42    6   44   45   96                                             
CONECT   43   41   44   97   98                                             
CONECT   44   42   43   99  100                                             
CONECT   45   42   53   55  103                                             
CONECT   46   40  104  105  106                                             
CONECT   47   40   54  107                                                  
CONECT   48   11   50   51  108                                             
CONECT   49   12   51   52  109                                             
CONECT   50   13   14   48   56                                             
CONECT   51   48   49  110  111                                             
CONECT   52   11   49   58  112                                             
CONECT   53   12   16   45                                                  
CONECT   54   47   60   62                                                  
CONECT   55   45  113  114  115                                             
CONECT   56   15   50   57  116                                             
CONECT   57   56   59   63  117                                             
CONECT   58   52   60  118                                                  
CONECT   59   57   61  119  120                                             
CONECT   60   54   58  121                                                  
CONECT   61   13   59  122  123                                             
CONECT   62   54  124  125  126                                             
CONECT   63   57  127  128  129                                             
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   40                                                            
CONECT   94   41                                                            
CONECT   95   41                                                            
CONECT   96   42                                                            
CONECT   97   43                                                            
CONECT   98   43                                                            
CONECT   99   44                                                            
CONECT  100   44                                                            
CONECT  101    7                                                            
CONECT  102    8                                                            
CONECT  103   45                                                            
CONECT  104   46                                                            
CONECT  105   46                                                            
CONECT  106   46                                                            
CONECT  107   47                                                            
CONECT  108   48                                                            
CONECT  109   49                                                            
CONECT  110   51                                                            
CONECT  111   51                                                            
CONECT  112   52                                                            
CONECT  113   55                                                            
CONECT  114   55                                                            
CONECT  115   55                                                            
CONECT  116   56                                                            
CONECT  117   57                                                            
CONECT  118   58                                                            
CONECT  119   59                                                            
CONECT  120   59                                                            
CONECT  121   60                                                            
CONECT  122   61                                                            
CONECT  123   61                                                            
CONECT  124   62                                                            
CONECT  125   62                                                            
CONECT  126   62                                                            
CONECT  127   63                                                            
CONECT  128   63                                                            
CONECT  129   63                                                            
CONECT  130   14                                                            
CONECT  131   15                                                            
MASTER        0    0    0    0    0    0    0    0  131    0  278    0
END

View in JSmol

Synonyms

Value	Source
PTX6	MeSH

Chemical Formula

C₄₇H₆₈O₁₆

Average Mass

889.0450 Da

Monoisotopic Mass

888.45074 Da

IUPAC Name

(1R,2S,5S,7S,8E,10E,12S,14R,16S,19S,20R,24R,27R,28S,29S,32S,33S,35R)-14-[(2R,3S,4S)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1^{1,35}.1^{2,5}.1^{20,24}.1^{24,27}.1^{29,32}.0^{12,16}]tritetraconta-8,10-diene-35-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]12O[C@]3(O[C@@]([H])(C1([H])[H])[C@]1([H])O[C@@](C([H])([H])[H])(C([H])([H])C1=O)[C@@]([H])(O[H])[C@]1([H])O[C@@]4(O[C@]([H])(C([H])([H])C([H])([H])C4([H])[H])[C@@]([H])(C(=O)O[C@@]4([H])C([H])([H])[C@@]([H])(O[C@@]4([H])\C([H])=C(/[H])\C(=C([H])\[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]4(O[C@@]3([H])C([H])([H])C4([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@]3(O[H])OC([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]3([H])O[H])C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C47H68O16/c1-25-9-10-31-33(21-36(56-31)47(54)38(49)27(3)13-19-55-47)57-40(51)28(4)30-8-7-14-45(58-30)16-11-32(59-45)39(50)43(6)23-29(48)37(62-43)34-24-44(41(52)53)17-18-46(60-34,63-44)35-12-15-42(5,61-35)22-26(2)20-25/h9-10,20,26-28,30-39,49-50,54H,7-8,11-19,21-24H2,1-6H3,(H,52,53)/b10-9+,25-20+/t26-,27+,28+,30-,31+,32-,33+,34+,35+,36-,37-,38+,39+,42+,43+,44-,45-,46-,47+/m1/s1

InChI Key

IJSPTHZVVHPQQN-DPCJHPGCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pectenotoxins and derivatives. These are a group of poly-ether-lactone toxins.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Pectenotoxins and derivatives

Direct Parent

Pectenotoxins and derivatives

Alternative Parents

Substituents

Pectenotoxin fragment
Ketal
Oxepane
Meta-dioxane
Dicarboxylic acid or derivatives
3-furanone
Oxane
Oxolane
Carboxylic acid ester
Hemiacetal
Ketone
Lactone
Secondary alcohol
Acetal
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aldehyde
Organooxygen compound
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	4.83	ChemAxon
pKa (Strongest Acidic)	3.52	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	215.2 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	222.58 m³·mol⁻¹	ChemAxon
Polarizability	94.29 Å³	ChemAxon
Number of Rings	9	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

FDB019193

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5468697

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Pectenotoxin 6 (NP0341776)

MOL for NP0341776 (Pectenotoxin 6)

3D MOL for NP0341776 (Pectenotoxin 6)

3D SDF for NP0341776 (Pectenotoxin 6)

3D-SDF for NP0341776 (Pectenotoxin 6)

PDB for NP0341776 (Pectenotoxin 6)

3D PDB for NP0341776 (Pectenotoxin 6)

SMILES for NP0341776 (Pectenotoxin 6)

INCHI for NP0341776 (Pectenotoxin 6)

Structure for NP0341776 (Pectenotoxin 6)

3D Structure for NP0341776 (Pectenotoxin 6)