NP-MRD: Showing NP-Card for ciguatoxin 1 (NP0299758)

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Record Information

Version

2.0

Created at

2022-09-10 11:46:12 UTC

Updated at

2022-09-10 11:46:12 UTC

NP-MRD ID

NP0299758

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ciguatoxin 1

Description

ciguatoxin 1 is found in Gymnothorax javanicus. ciguatoxin 1 was first documented in 2002 (PMID: 12429578).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652307301920012D          

114126  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307301920012D          

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M  END
> <DATABASE_ID>
NP0299758

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\[H])[C@]1([H])O[C@@]2([H])[C@]([H])(CC=C1)O[C@]1([H])C[C@]3([H])O[C@]4([H])C=C[C@]5([H])O[C@]6([H])C[C@@]([H])(O)[C@]7(C)O[C@]8([H])C[C@]([H])(C)C[C@]9([H])O[C@@]%10([H])[C@]([H])(C[C@@]9([H])O[C@@]8([H])C[C@@]7([H])O[C@@]6([H])C\C([H])=C([H])/C[C@@]5([H])O[C@@]4([H])C=C[C@@]3([H])O[C@@]1([H])[C@]2([H])O)O[C@]1([H])[C@@]([H])(C)[C@]([H])(C)[C@@]2(C[C@]([H])(O)CO2)O[C@@]1([H])[C@@]([H])(O)[C@]%10([H])C)[C@]([H])(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C60H86O19/c1-28-19-42-44(22-48-54(76-42)30(3)52(65)58-55(77-48)29(2)31(4)60(79-58)25-33(63)27-67-60)73-46-24-51-59(5,78-47(46)20-28)50(64)23-45-36(74-51)11-7-6-10-35-37(71-45)15-16-39-38(69-35)17-18-40-43(70-39)21-49-57(75-40)53(66)56-41(72-49)12-8-9-34(68-56)14-13-32(62)26-61/h6-9,13-18,28-58,61-66H,10-12,19-27H2,1-5H3/b7-6-,14-13+/t28-,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58+,59+,60-/m1/s1

> <INCHI_KEY>
VYVRIXWNTVOIRD-LRHBOZQDSA-N

> <FORMULA>
C60H86O19

> <MOLECULAR_WEIGHT>
1111.3134

> <EXACT_MASS>
1110.57633057

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
165

> <JCHEM_AVERAGE_POLARIZABILITY>
123.17104099177449

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,4'S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(1E,3S)-3,4-dihydroxybut-1-en-1-yl]-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.0^{3,27}.0^{6,25}.0^{8,22}.0^{10,20}.0^{12,18}.0^{34,58}.0^{36,56}.0^{38,52}.0^{40,50}.0^{42,47}]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-4',19,48,59-tetrol

> <JCHEM_LOGP>
2.757961526333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.441243696762005

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.867226674722946

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9539993342725523

> <JCHEM_POLAR_SURFACE_AREA>
241.3699999999999

> <JCHEM_REFRACTIVITY>
284.1614999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4'S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(1E,3S)-3,4-dihydroxybut-1-en-1-yl]-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.0^{3,27}.0^{6,25}.0^{8,22}.0^{10,20}.0^{12,18}.0^{34,58}.0^{36,56}.0^{38,52}.0^{40,50}.0^{42,47}]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-4',19,48,59-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-19         0                                  
HETATM    1  C   UNK     0      19.525 -24.811   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.603 -15.018   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.162 -22.565   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.624 -14.234   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.285 -21.406   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.051 -13.418   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.620 -13.987   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      43.182 -18.013   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      44.044 -16.737   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.513 -13.901   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.890 -15.343   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      41.647 -18.136   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      46.181 -14.662   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      44.707 -14.215   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.153 -17.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.688 -17.737   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.950 -13.715   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.486 -13.593   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.975 -22.772   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.816 -22.600   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.524 -17.195   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.793 -18.769   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.418 -19.345   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.505 -18.483   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.387 -15.379   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      48.779 -14.056   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.458 -16.956   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.431 -23.274   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.519 -16.112   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.328 -21.034   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.030 -15.720   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      47.305 -13.609   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.850 -15.466   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      43.583 -15.267   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.323 -15.212   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.202 -16.851   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.100 -16.736   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      32.089 -14.992   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      32.549 -16.461   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      35.538 -14.717   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      40.594 -17.011   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.301 -21.388   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      35.316 -16.241   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.803 -19.932   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      26.411 -17.805   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.643 -19.759   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.318 -21.144   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.281 -19.063   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      37.955 -16.626   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      25.218 -20.311   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      23.041 -18.591   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.020 -20.221   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      39.608 -14.533   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      14.779 -20.519   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.924 -17.597   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      40.817 -15.488   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      38.178 -15.102   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.840 -18.691   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      23.715 -19.975   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.946 -16.814   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      49.903 -13.004   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      46.955 -12.109   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       6.875 -14.274   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      25.568 -21.811   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      10.720 -21.046   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      39.831 -13.009   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       8.753 -17.788   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      42.147 -14.712   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      30.653 -14.435   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      33.986 -17.017   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      27.950 -17.760   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      39.163 -17.581   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      19.187 -19.257   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      23.703 -17.200   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      36.969 -14.148   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      15.789 -21.681   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      14.455 -17.763   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      22.854 -21.252   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      10.351 -18.299   0.000  0.00  0.00           O+0
HETATM   80  H   UNK     0      27.006 -11.878   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      24.596 -12.837   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      46.530 -16.162   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      44.358 -12.715   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      19.338 -21.737   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      12.114 -14.626   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      11.943 -21.709   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      11.435 -17.205   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      47.655 -15.109   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.345 -15.793   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      45.073 -15.659   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0      27.814 -15.524   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0      26.513 -16.042   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0      30.569 -16.275   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0      33.613 -15.214   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0      31.026 -16.239   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0      34.069 -15.178   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0      42.064 -16.551   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0      18.838 -21.295   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0      36.747 -15.672   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0      16.291 -20.225   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0      25.026 -18.480   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0      19.622 -20.912   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0      22.179 -19.867   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0      13.751 -19.242   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0      39.386 -16.057   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0      24.869 -18.811   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0      24.581 -18.584   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0      10.630 -19.559   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0      41.039 -13.964   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0      14.387 -22.008   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0      13.440 -19.048   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0      42.351 -15.624   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0      38.400 -13.579   0.000  0.00  0.00           H+0
HETATM  114  H   UNK     0      12.872 -19.835   0.000  0.00  0.00           H+0
CONECT    1   28                                                            
CONECT    2   29                                                            
CONECT    3   30                                                            
CONECT    4   31                                                            
CONECT    5   59                                                            
CONECT    6    7   10   80                                                  
CONECT    7    6   11   81                                                  
CONECT    8    9   12                                                       
CONECT    9    8   34                                                       
CONECT   10    6   35                                                       
CONECT   11    7   36                                                       
CONECT   12    8   41                                                       
CONECT   13   14   32   82                                                  
CONECT   14   13   34   83                                                  
CONECT   15   16   37                                                       
CONECT   16   15   39                                                       
CONECT   17   18   38                                                       
CONECT   18   17   40                                                       
CONECT   19   28   42                                                       
CONECT   20   28   47                                                       
CONECT   21   43   49                                                       
CONECT   22   44   48                                                       
CONECT   23   45   50                                                       
CONECT   24   46   51                                                       
CONECT   25   33   60                                                       
CONECT   26   32   61                                                       
CONECT   27   33   67                                                       
CONECT   28    1   19   20   84                                             
CONECT   29    2   31   55   85                                             
CONECT   30    3   52   54   86                                             
CONECT   31    4   29   60   87                                             
CONECT   32   13   26   62   88                                             
CONECT   33   25   27   63   89                                             
CONECT   34    9   14   68   90                                             
CONECT   35   10   37   69   91                                             
CONECT   36   11   45   74   92                                             
CONECT   37   15   35   71   93                                             
CONECT   38   17   39   69   94                                             
CONECT   39   16   38   70   95                                             
CONECT   40   18   43   75   96                                             
CONECT   41   12   56   72   97                                             
CONECT   42   19   44   76   98                                             
CONECT   43   21   40   70   99                                             
CONECT   44   22   42   73  100                                             
CONECT   45   23   36   71  101                                             
CONECT   46   24   47   73  102                                             
CONECT   47   20   46   78  103                                             
CONECT   48   22   54   77  104                                             
CONECT   49   21   57   72  105                                             
CONECT   50   23   59   64  106                                             
CONECT   51   24   59   74  107                                             
CONECT   52   30   58   65  108                                             
CONECT   53   56   57   66  109                                             
CONECT   54   30   48   76  110                                             
CONECT   55   29   58   77  111                                             
CONECT   56   41   53   68  112                                             
CONECT   57   49   53   75  113                                             
CONECT   58   52   55   79  114                                             
CONECT   59    5   50   51   78                                             
CONECT   60   25   31   67   79                                             
CONECT   61   26                                                            
CONECT   62   32                                                            
CONECT   63   33                                                            
CONECT   64   50                                                            
CONECT   65   52                                                            
CONECT   66   53                                                            
CONECT   67   27   60                                                       
CONECT   68   34   56                                                       
CONECT   69   35   38                                                       
CONECT   70   39   43                                                       
CONECT   71   37   45                                                       
CONECT   72   41   49                                                       
CONECT   73   44   46                                                       
CONECT   74   36   51                                                       
CONECT   75   40   57                                                       
CONECT   76   42   54                                                       
CONECT   77   48   55                                                       
CONECT   78   47   59                                                       
CONECT   79   58   60                                                       
CONECT   80    6                                                            
CONECT   81    7                                                            
CONECT   82   13                                                            
CONECT   83   14                                                            
CONECT   84   28                                                            
CONECT   85   29                                                            
CONECT   86   30                                                            
CONECT   87   31                                                            
CONECT   88   32                                                            
CONECT   89   33                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   37                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   40                                                            
CONECT   97   41                                                            
CONECT   98   42                                                            
CONECT   99   43                                                            
CONECT  100   44                                                            
CONECT  101   45                                                            
CONECT  102   46                                                            
CONECT  103   47                                                            
CONECT  104   48                                                            
CONECT  105   49                                                            
CONECT  106   50                                                            
CONECT  107   51                                                            
CONECT  108   52                                                            
CONECT  109   53                                                            
CONECT  110   54                                                            
CONECT  111   55                                                            
CONECT  112   56                                                            
CONECT  113   57                                                            
CONECT  114   58                                                            
MASTER        0    0    0    0    0    0    0    0  114    0  252    0
END

View in JSmol

Synonyms

Value	Source
Ciguatoxin 1	ChEBI
Ciguatoxin CTX 1	ChEBI
CTX	ChEBI
CTX 1	ChEBI
Pacific ciguatoxin 1	ChEBI
Ciguatoxin	MeSH
Ciguatoxins	MeSH

Chemical Formula

C₆₀H₈₆O₁₉

Average Mass

1111.3134 Da

Monoisotopic Mass

1110.57633 Da

IUPAC Name

(1R,3S,4'S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(1E,3S)-3,4-dihydroxybut-1-en-1-yl]-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.0^{3,27}.0^{6,25}.0^{8,22}.0^{10,20}.0^{12,18}.0^{34,58}.0^{36,56}.0^{38,52}.0^{40,50}.0^{42,47}]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-4',19,48,59-tetrol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])[C@]1([H])O[C@@]2([H])[C@]([H])(CC=C1)O[C@]1([H])C[C@]3([H])O[C@]4([H])C=C[C@]5([H])O[C@]6([H])C[C@@]([H])(O)[C@]7(C)O[C@]8([H])C[C@]([H])(C)C[C@]9([H])O[C@@]%10([H])[C@]([H])(C[C@@]9([H])O[C@@]8([H])C[C@@]7([H])O[C@@]6([H])C\C([H])=C([H])/C[C@@]5([H])O[C@@]4([H])C=C[C@@]3([H])O[C@@]1([H])[C@]2([H])O)O[C@]1([H])[C@@]([H])(C)[C@]([H])(C)[C@@]2(C[C@]([H])(O)CO2)O[C@@]1([H])[C@@]([H])(O)[C@]%10([H])C)[C@]([H])(O)CO

InChI Identifier

InChI=1S/C60H86O19/c1-28-19-42-44(22-48-54(76-42)30(3)52(65)58-55(77-48)29(2)31(4)60(79-58)25-33(63)27-67-60)73-46-24-51-59(5,78-47(46)20-28)50(64)23-45-36(74-51)11-7-6-10-35-37(71-45)15-16-39-38(69-35)17-18-40-43(70-39)21-49-57(75-40)53(66)56-41(72-49)12-8-9-34(68-56)14-13-32(62)26-61/h6-9,13-18,28-58,61-66H,10-12,19-27H2,1-5H3/b7-6-,14-13+/t28-,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58+,59+,60-/m1/s1

InChI Key

VYVRIXWNTVOIRD-LRHBOZQDSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Gymnothorax javanicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ciguatera toxins. These are lipid-soluble polyether compounds consisting of 13 to 14 rings fused by ether linkages into a most rigid ladder-like structure.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Ciguatera toxins

Sub Class

Not Available

Direct Parent

Ciguatera toxins

Alternative Parents

Substituents

Ciguatera toxin fragment
Ketal
Oxepane
Monosaccharide
Oxane
Tetrahydrofuran
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Acetal
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

ciguatoxin (CHEBI:36467 )
Cyclic polyethers (C16762 )

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	2.76	ChemAxon
pKa (Strongest Acidic)	12.87	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	241.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	284.16 m³·mol⁻¹	ChemAxon
Polarizability	123.17 Å³	ChemAxon
Number of Rings	13	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

FDB019372

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C16762

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5311333

PDB ID

Not Available

ChEBI ID

36467

Good Scents ID

Not Available

References

General References

Hidalgo J, Liberona JL, Molgo J, Jaimovich E: Pacific ciguatoxin-1b effect over Na+ and K+ currents, inositol 1,4,5-triphosphate content and intracellular Ca2+ signals in cultured rat myotubes. Br J Pharmacol. 2002 Dec;137(7):1055-62. doi: 10.1038/sj.bjp.0704980. [PubMed:12429578 ]
Bottein Dechraoui MY, Rezvani AH, Gordon CJ, Levin ED, Ramsdell JS: Repeat exposure to ciguatoxin leads to enhanced and sustained thermoregulatory, pain threshold and motor activity responses in mice: relationship to blood ciguatoxin concentrations. Toxicology. 2008 Apr 3;246(1):55-62. doi: 10.1016/j.tox.2007.12.013. Epub 2007 Dec 27. [PubMed:18280027 ]
Hokama Y, Empey-Campora C, Hara C, Higa N, Siu N, Lau R, Kuribayashi T, Yabusaki K: Acute phase phospholipids related to the cardiolipin of mitochondria in the sera of patients with chronic fatigue syndrome (CFS), chronic Ciguatera fish poisoning (CCFP), and other diseases attributed to chemicals, Gulf War, and marine toxins. J Clin Lab Anal. 2008;22(2):99-105. doi: 10.1002/jcla.20217. [PubMed:18348309 ]
Hamajima A, Isobe M: Total synthesis of ciguatoxin. Angew Chem Int Ed Engl. 2009;48(16):2941-5. doi: 10.1002/anie.200805996. [PubMed:19294712 ]
Tsumuraya T, Takeuchi K, Yamashita S, Fujii I, Hirama M: Development of a monoclonal antibody against the left wing of ciguatoxin CTX1B: thiol strategy and detection using a sandwich ELISA. Toxicon. 2012 Sep 1;60(3):348-57. doi: 10.1016/j.toxicon.2012.04.347. Epub 2012 May 7. [PubMed:22575284 ]
LOTUS database [Link]

Showing NP-Card for ciguatoxin 1 (NP0299758)

MOL for NP0299758 (ciguatoxin 1)

3D MOL for NP0299758 (ciguatoxin 1)

3D SDF for NP0299758 (ciguatoxin 1)

3D-SDF for NP0299758 (ciguatoxin 1)

PDB for NP0299758 (ciguatoxin 1)

3D PDB for NP0299758 (ciguatoxin 1)

SMILES for NP0299758 (ciguatoxin 1)

INCHI for NP0299758 (ciguatoxin 1)

Structure for NP0299758 (ciguatoxin 1)

3D Structure for NP0299758 (ciguatoxin 1)