NP-MRD: Showing NP-Card for _6-epi-11-deoxytetrodotoxin (NP0352127)

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Record Information

Version

2.0

Created at

2026-01-15 13:45:11 UTC

Updated at

2026-02-06 03:35:14 UTC

NP-MRD ID

NP0352127

Natural Product DOI

https://doi.org/10.57994/5210

Secondary Accession Numbers

None

Natural Product Identification

Common Name

_6-epi-11-deoxytetrodotoxin

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02132311002D          

 27 30  0  0  1  0            999 V2000
    5.6290    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068    0.6777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7969    1.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399   -0.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4167   -0.8825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5759   -0.9012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7633   -1.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3471    0.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460    0.7276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7418    1.5270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012    0.2627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5307    0.7864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6059    1.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883    0.3995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983    0.8517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593   -0.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991   -0.6238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4005   -0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922   -1.7700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298   -0.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778   -0.7782    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7853   -1.2696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9900   -1.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224   -2.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416   -0.4887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5846    0.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372   -1.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  1  0  0  0
 11  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  6  0  0  0
 11 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22  6  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25  4  1  0  0  0  0
 25 27  1  0  0  0  0
M  CHG  1  21   1
M  END


  Mrv2104 02132311002D          

 27 30  0  0  1  0            999 V2000
    5.6290    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068    0.6777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7969    1.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399   -0.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4167   -0.8825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5759   -0.9012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7633   -1.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3471    0.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460    0.7276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7418    1.5270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012    0.2627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5307    0.7864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6059    1.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883    0.3995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983    0.8517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593   -0.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991   -0.6238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4005   -0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922   -1.7700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298   -0.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778   -0.7782    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7853   -1.2696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9900   -1.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224   -2.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416   -0.4887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5846    0.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372   -1.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  1  0  0  0
 11  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  6  0  0  0
 11 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22  6  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25  4  1  0  0  0  0
 25 27  1  0  0  0  0
M  CHG  1  21   1
M  END
> <DATABASE_ID>
NP0352127

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1[C@H](O)[C@@]2([H])[C@@]3([H])O[C@]4(O)O[C@@H]([C@@]([H])(O)[C@@]2(N([H])C1=[NH2+])[C@]4([H])O)[C@]3(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N3O7/c1-9(18)4-2-6(16)13-8(12)14-10(2)3(15)5(9)21-11(19,20-4)7(10)17/h2-7,15-19H,1H3,(H3,12,13,14)/p+1/t2-,3-,4-,5+,6-,7+,9-,10-,11+/m1/s1

> <INCHI_KEY>
XXUFXWUHBMGUMY-BWPPGMJESA-O

> <FORMULA>
C11H18N3O7

> <MOLECULAR_WEIGHT>
304.278

> <EXACT_MASS>
304.113926352

$$$$

HEADER    PROTEIN                                 13-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-FEB-23         0                                  
HETATM    1  C   UNK     0      10.508   1.391   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.973   1.265   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.954   2.805   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.221  -0.357   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.111  -1.647   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.542  -1.682   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.892  -3.182   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       8.115   0.007   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.366   1.358   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       6.985   2.850   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       5.976   0.490   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.724   1.468   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.864   3.002   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       3.338   0.746   0.000  0.00  0.00           N+0
HETATM   15  H   UNK     0       2.050   1.590   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       4.591  -0.183   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       5.972  -1.164   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       4.481  -1.777   0.000  0.00  0.00           N+0
HETATM   19  H   UNK     0       4.279  -3.304   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       3.229  -0.819   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.825  -1.453   0.000  0.00  0.00           N+1
HETATM   22  C   UNK     0       7.066  -2.370   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       5.581  -2.779   0.000  0.00  0.00           H+0
HETATM   24  O   UNK     0       6.762  -3.880   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.544  -0.912   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0       6.691   0.370   0.000  0.00  0.00           H+0
HETATM   27  O   UNK     0       7.909  -2.408   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    9                                             
CONECT    3    2                                                            
CONECT    4    2    5   25                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8   22                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    2   10   11                                             
CONECT   10    9                                                            
CONECT   11    9   12   16   17                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   20                                                  
CONECT   15   14                                                            
CONECT   16   11                                                            
CONECT   17   11   18   22   25                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   14   21                                                  
CONECT   21   20                                                            
CONECT   22   17    6   23   24                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   17   26    4   27                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₁H₁₈N₃O₇

Average Mass

304.2780 Da

Monoisotopic Mass

304.11393 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H]N1[C@H](O)[C@@]2([H])[C@@]3([H])O[C@]4(O)O[C@@H]([C@@]([H])(O)[C@@]2(N([H])C1=[NH2+])[C@]4([H])O)[C@]3(C)O

InChI Identifier

InChI=1S/C11H17N3O7/c1-9(18)4-2-6(16)13-8(12)14-10(2)3(15)5(9)21-11(19,20-4)7(10)17/h2-7,15-19H,1H3,(H3,12,13,14)/p+1/t2-,3-,4-,5+,6-,7+,9-,10-,11+/m1/s1

InChI Key

XXUFXWUHBMGUMY-BWPPGMJESA-O

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D2O, experimental)	yuta.kudo.d5@tohoku.ac.jp	Tohoku University	Yuta Kudo	2026-01-15	View Spectrum
MLEV NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, D2O, experimental)	yuta.kudo.d5@tohoku.ac.jp	Tohoku University	Yuta Kudo	2026-01-15	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D2O, experimental)	yuta.kudo.d5@tohoku.ac.jp	Tohoku University	Yuta Kudo	2026-01-15	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D2O, experimental)	yuta.kudo.d5@tohoku.ac.jp	Tohoku University	Yuta Kudo	2026-01-15	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D2O, experimental)	yuta.kudo.d5@tohoku.ac.jp	Tohoku University	Yuta Kudo	2026-01-15	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D2O, experimental)	yuta.kudo.d5@tohoku.ac.jp	Tohoku University	Yuta Kudo	2026-01-15	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D2O, experimental)	yuta.kudo.d5@tohoku.ac.jp	Tohoku University	Yuta Kudo	2026-01-15	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D2O, experimental)	yuta.kudo.d5@tohoku.ac.jp	Tohoku University	Yuta Kudo	2026-01-15	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D2O, experimental)	yuta.kudo.d5@tohoku.ac.jp	Tohoku University	Yuta Kudo	2026-01-15	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D2O, experimental)	yuta.kudo.d5@tohoku.ac.jp	Tohoku University	Yuta Kudo	2026-01-15	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D2O, experimental)	yuta.kudo.d5@tohoku.ac.jp	Tohoku University	Yuta Kudo	2026-01-15	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, D2O, experimental)	yuta.kudo.d5@tohoku.ac.jp	Tohoku University	Yuta Kudo	2026-01-15	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D2O, experimental)	yuta.kudo.d5@tohoku.ac.jp	Tohoku University	Yuta Kudo	2026-01-15	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, D2O, experimental)	yuta.kudo.d5@tohoku.ac.jp	Tohoku University	Yuta Kudo	2026-01-15	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, D2O, experimental)	yuta.kudo.d5@tohoku.ac.jp	Tohoku University	Yuta Kudo	2026-01-15	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cynops ensicauda popei		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

Not Available

References

General References

Showing NP-Card for _6-epi-11-deoxytetrodotoxin (NP0352127)

MOL for NP0352127 (_6-epi-11-deoxytetrodotoxin)

3D MOL for NP0352127 (_6-epi-11-deoxytetrodotoxin)

3D SDF for NP0352127 (_6-epi-11-deoxytetrodotoxin)

3D-SDF for NP0352127 (_6-epi-11-deoxytetrodotoxin)

PDB for NP0352127 (_6-epi-11-deoxytetrodotoxin)

3D PDB for NP0352127 (_6-epi-11-deoxytetrodotoxin)

SMILES for NP0352127 (_6-epi-11-deoxytetrodotoxin)

INCHI for NP0352127 (_6-epi-11-deoxytetrodotoxin)

Structure for NP0352127 (_6-epi-11-deoxytetrodotoxin)

3D Structure for NP0352127 (_6-epi-11-deoxytetrodotoxin)