Np mrd loader

Showing NP-Card for Tetrodotoxin lactone (NP0353166)

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Record Information
Version2.0
Created at2026-02-18 07:49:19 UTC
Updated at2026-02-18 08:01:16 UTC
NP-MRD IDNP0353166
Natural Product DOIhttps://doi.org/10.57994/7559
Secondary Accession NumbersNone
Natural Product Identification
Common NameTetrodotoxin lactone
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0353166 (Tetrodotoxin lactone)


  Mrv2104 03192305022D          

 22 24  0  0  0  0            999 V2000
   -1.0096    0.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958    0.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869   -0.5252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267   -1.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   -0.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783   -1.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784   -0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181    0.3763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3542    0.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375   -0.3943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003   -1.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798   -1.8226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566   -1.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249   -1.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023   -2.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -1.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -2.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908   -2.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954   -3.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964    1.0393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3632    0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459    1.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 20  1  0  0  0  0
  7 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
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3D MOL for NP0353166 (Tetrodotoxin lactone)

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3D SDF for NP0353166 (Tetrodotoxin lactone)

  Mrv2104 03192305022D          

 22 24  0  0  0  0            999 V2000
   -1.0096    0.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958    0.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869   -0.5252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267   -1.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   -0.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783   -1.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784   -0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181    0.3763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3542    0.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375   -0.3943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003   -1.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798   -1.8226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566   -1.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249   -1.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023   -2.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -1.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -2.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908   -2.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954   -3.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964    1.0393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3632    0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459    1.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 20  1  0  0  0  0
  7 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0353166

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=NC(O)C2C(O)C(O)(CO)C3OC(=O)C(O)C2(N1)C3O

> <INCHI_IDENTIFIER>
InChI=1/C11H17N3O8/c12-9-13-7(19)2-3(16)10(21,1-15)6-4(17)11(2,14-9)5(18)8(20)22-6/h2-7,15-19,21H,1H2,(H3,12,13,14)

> <INCHI_KEY>
VEHPZAMJZMJCBZ-UHFFFAOYNA-N

> <FORMULA>
C11H17N3O8

> <MOLECULAR_WEIGHT>
319.27

> <EXACT_MASS>
319.101564519

$$$$

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3D-SDF for NP0353166 (Tetrodotoxin lactone)
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PDB for NP0353166 (Tetrodotoxin lactone)
HEADER    PROTEIN                                 19-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-23         0                                  
HETATM    1  O   UNK     0      -1.885   1.708   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.925   0.503   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.469  -0.980   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.423  -2.226   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.715  -1.380   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.639  -2.612   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.826  -0.537   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.834   0.702   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.395   0.640   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.110  -0.736   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.294  -2.035   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.002  -3.402   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.719  -1.950   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.100  -3.438   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.991  -4.694   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.506  -3.530   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.564  -5.069   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.730  -4.449   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.551  -5.979   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       5.220   1.940   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.678   0.705   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.206   2.152   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   16                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   13   21                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    7   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    4   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20    9                                                            
CONECT   21    7    2   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

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3D PDB for NP0353166 (Tetrodotoxin lactone)
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SMILES for NP0353166 (Tetrodotoxin lactone)
NC1=NC(O)C2C(O)C(O)(CO)C3OC(=O)C(O)C2(N1)C3O
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INCHI for NP0353166 (Tetrodotoxin lactone)
InChI=1/C11H17N3O8/c12-9-13-7(19)2-3(16)10(21,1-15)6-4(17)11(2,14-9)5(18)8(20)22-6/h2-7,15-19,21H,1H2,(H3,12,13,14)
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SynonymsNot Available
Chemical FormulaC11H17N3O8
Average Mass319.2700 Da
Monoisotopic Mass319.10156 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
NC1=NC(O)C2C(O)C(O)(CO)C3OC(=O)C(O)C2(N1)C3O
InChI Identifier
InChI=1/C11H17N3O8/c12-9-13-7(19)2-3(16)10(21,1-15)6-4(17)11(2,14-9)5(18)8(20)22-6/h2-7,15-19,21H,1H2,(H3,12,13,14)
InChI KeyVEHPZAMJZMJCBZ-UHFFFAOYNA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cynops Cynops ensicauda
      Not Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
External LinksNot Available
References
General References
  1. DOI: 10.1021/ja00215a078