NP-MRD: Showing NP-Card for (1r,5r,6r,7r,9s,11s,13s,14r)-14-(hydroxymethyl)-3-imino-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]tetradecane-5,9,12,13,14-pentol (NP0258028)

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Record Information

Version

2.0

Created at

2022-09-07 23:19:08 UTC

Updated at

2022-09-07 23:19:08 UTC

NP-MRD ID

NP0258028

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,5r,6r,7r,9s,11s,13s,14r)-14-(hydroxymethyl)-3-imino-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]tetradecane-5,9,12,13,14-pentol

Description

TETRODOTOXIN, also known as tarichatoxin or toxin, fugu, belongs to the class of organic compounds known as tetrodotoxins. Tetrodotoxins are compounds structurally characterized by the presence of the tetrodotoxin skeleton, which is based on 5,7-(epoxymethanooxy)quinazolin-10-olate moiety. (1r,5r,6r,7r,9s,11s,13s,14r)-14-(hydroxymethyl)-3-imino-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]tetradecane-5,9,12,13,14-pentol is found in Arothron nigropunctatus, Astropecten latespinosus, Astropecten scoparius, Atergatis floridus, Carcinoscorpius rotundicauda, Cephalothrix linearis, Charonia lampas, Cynops ensicauda, Lophozozymus pictor, Nassarius castus, Nassarius conoidalis, Planocera multitentaculata, Rapana rapiformis, Takifugu flavidus, Takifugu pardalis, Takifugu poecilonotus, Takifugu rubripes, Takifugu vermicularis, Takifugu xanthopterus, Tanea lineata, Taricha granulosa, Tetraodon nigroviridis, Tubulanus punctatus and Vibrio alginolyticus. (1r,5r,6r,7r,9s,11s,13s,14r)-14-(hydroxymethyl)-3-imino-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]tetradecane-5,9,12,13,14-pentol was first documented in 2022 (PMID: 36100127). Based on a literature review a small amount of articles have been published on TETRODOTOXIN (PMID: 36092698) (PMID: 36081191) (PMID: 36064732) (PMID: 36043704).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   -4.5632    1.5789   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0837    1.6925    0.1376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194    1.1944    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733    1.3574    1.5889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761    0.6245    1.9372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3701    1.4439    2.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191    0.5236    0.7077 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0624   -0.2365    0.9477 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8385   -1.6241    0.9865 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3372   -2.1242   -0.1832 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2366   -3.4952   -0.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645   -1.8346   -1.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116   -0.4535   -1.4587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0174    0.2310   -1.6620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5736   -0.0948   -2.8631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278   -0.0673   -0.4745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2364    0.4780   -0.6891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832   -1.5741   -0.3341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7655   -1.8989    0.8084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069   -0.0201   -0.2145 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0791   -0.9148   -0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665    1.3708   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023    1.6220    0.9536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254    2.0465    2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585   -0.3149    2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375    1.9466    2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685    1.5616    0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151    0.0516    1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -3.8555   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918   -0.3291   -2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    1.3312   -1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2346   -0.8077   -2.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928    0.3444   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781   -1.9803   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977   -2.6047    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084   -0.5529   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269    1.4176   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210    2.1472   -0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536    1.8190    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 22 20  1  0
 20 21  1  1
 20 13  1  0
 13 12  1  0
 12 10  1  0
 10 11  1  1
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  5  1  0
  5  6  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  3 17  1  0
 16 17  1  6
 16 14  1  0
 14 15  1  0
 16 18  1  0
 18 19  1  0
  8 20  1  0
 16  7  1  0
 14 13  1  0
 18 10  1  0
 23 39  1  0
 22 37  1  0
 22 38  1  0
 21 36  1  0
 13 30  1  6
 11 29  1  0
  8 28  1  1
  7 27  1  6
  5 25  1  1
  6 26  1  0
  4 24  1  0
  2  1  1  0
 17 33  1  0
 14 31  1  6
 15 32  1  0
 18 34  1  6
 19 35  1  0
M  END


  Mrv1652309082201192D          

 22 25  0  0  1  0            999 V2000
   -0.9519   -0.2832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956    0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372    0.8873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944    1.2979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6648    2.1199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547    0.7613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9967    1.2231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3817    0.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056   -0.4164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7992   -1.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -0.3908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813    0.3039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0830   -0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783   -0.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456   -0.1290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4591   -0.4822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133   -0.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6414   -1.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549    1.1707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6427    1.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0331    1.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.5333    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  6  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  6  0  0  0
  2 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0258028

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@]1(O)[C@H]2O[C@@]3(O)O[C@@H]1[C@@H]1[C@@H](O)NC(=N)N[C@]1(C2O)[C@@H]3O

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3?,4-,5+,6-,7+,9-,10-,11+/m1/s1

> <INCHI_KEY>
CFMYXEVWODSLAX-DSCPYQGSSA-N

> <FORMULA>
C11H17N3O8

> <MOLECULAR_WEIGHT>
319.27

> <EXACT_MASS>
319.101564519

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.946787665888156

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R,6R,7R,9S,11S,13S,14R)-14-(hydroxymethyl)-3-imino-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1^{7,11}.0^{1,6}]tetradecane-5,9,12,13,14-pentol

> <JCHEM_LOGP>
-4.594978829194681

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.913761231261727

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.338586452684822

> <JCHEM_PKA_STRONGEST_BASIC>
9.197726065005597

> <JCHEM_POLAR_SURFACE_AREA>
187.75

> <JCHEM_REFRACTIVITY>
75.26329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,6R,7R,9S,11S,13S,14R)-14-(hydroxymethyl)-3-imino-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1^{7,11}.0^{1,6}]tetradecane-5,9,12,13,14-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  N   UNK     0      -1.777  -0.529   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -0.365   0.087   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.256   1.656   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.109   2.423   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.241   3.957   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.342   1.421   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.727   2.283   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.446   0.917   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.864  -0.777   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.225  -2.274   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.438  -0.729   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.565   0.567   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.888  -0.010   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.253  -1.507   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.325  -0.241   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       0.857  -0.900   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.385  -1.480   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.064  -2.986   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.329   2.185   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.800   2.643   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.662   3.689   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.526   4.729   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   15                                                  
CONECT    7    6    8   19                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   17                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    6   16   17                                             
CONECT   16   15    2                                                       
CONECT   17   15    9   18                                                  
CONECT   18   17                                                            
CONECT   19   12    7   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

View in JSmol

Synonyms

Value	Source
Tarichatoxin	MeSH
Toxin, fugu	MeSH
Fugu toxin	MeSH
Tetradotoxin	MeSH

Chemical Formula

C₁₁H₁₇N₃O₈

Average Mass

319.2700 Da

Monoisotopic Mass

319.10156 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC[C@]1(O)[C@H]2O[C@@]3(O)O[C@@H]1[C@@H]1[C@@H](O)NC(=N)N[C@]1(C2O)[C@@H]3O

InChI Identifier

InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3?,4-,5+,6-,7+,9-,10-,11+/m1/s1

InChI Key

CFMYXEVWODSLAX-DSCPYQGSSA-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
Arothron nigropunctatus	LOTUS Database	35616633
Astropecten latespinosus	LOTUS Database	35616633
Astropecten scoparius	LOTUS Database	35616633
Atergatis floridus	LOTUS Database	35616633
Carcinoscorpius rotundicauda	LOTUS Database	35616633
Cephalothrix linearis	LOTUS Database	35616633
Charonia lampas	LOTUS Database	35616633
Cynops ensicauda	LOTUS Database	35616633
Lophozozymus pictor	LOTUS Database	35616633
Nassarius castus	LOTUS Database	35616633
Nassarius conoidalis	LOTUS Database	35616633
Planocera multitentaculata	LOTUS Database	35616633
Rapana rapiformis	LOTUS Database	35616633
Takifugu flavidus	LOTUS Database	35616633
Takifugu pardalis	LOTUS Database	35616633
Takifugu poecilonotus	LOTUS Database	35616633
Takifugu rubripes	LOTUS Database	35616633
Takifugu vermicularis	LOTUS Database	35616633
Takifugu xanthopterus	LOTUS Database	35616633
Tanea lineata	LOTUS Database	35616633
Taricha granulosa	LOTUS Database	35616633
Tetraodon nigroviridis	LOTUS Database	35616633
Tubulanus punctatus	LOTUS Database	35616633
Vibrio alginolyticus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrodotoxins. Tetrodotoxins are compounds structurally characterized by the presence of the tetrodotoxin skeleton, which is based on 5,7-(epoxymethanooxy)quinazolin-10-olate moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Tetrodotoxins

Alternative Parents

Substituents

Tetrodotoxin-skeleton
Oxane
Monosaccharide
1,3-diazinane
Meta-dioxane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Orthocarboxylic acid derivative
Guanidine
Oxacycle
Azacycle
Carboximidamide
Polyol
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Imine
Alcohol
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00055525

Chemspider ID

78432264

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139251219

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mirakhur M, Diener M: Proteinase-activated receptors regulate intestinal functions in a segment-dependent manner in rats. Eur J Pharmacol. 2022 Oct 15;933:175264. doi: 10.1016/j.ejphar.2022.175264. Epub 2022 Sep 12. [PubMed:36100127 ]
Ahrari A, Meseke M, Forster E: Tetrodotoxin prevents heat-shock induced granule cell dispersion in hippocampal slice cultures. Front Cell Dev Biol. 2022 Aug 25;10:906262. doi: 10.3389/fcell.2022.906262. eCollection 2022. [PubMed:36092698 ]
Dou X, Xu S, Jiang Y, Ding Z, Xie J: Aptamers-functionalized nanoscale MOFs for saxitoxin and tetrodotoxin sensing in sea foods through FRET. Spectrochim Acta A Mol Biomol Spectrosc. 2023 Jan 5;284:121827. doi: 10.1016/j.saa.2022.121827. Epub 2022 Sep 5. [PubMed:36081191 ]
Noguchi Y, Suzuki T, Matsutani K, Sakakibara R, Nakahigashi R, Adachi M, Nishikawa T, Abe H: An almost nontoxic tetrodotoxin analog, 5,6,11-trideoxytetrodotoxin, as an odorant for the grass puffer. Sci Rep. 2022 Sep 5;12(1):15087. doi: 10.1038/s41598-022-19355-6. [PubMed:36064732 ]
Sukhanova KY, Koirala A, Elmslie KS: Na_V1.9 current in muscle afferent neurons is enhanced by substances released during muscle activity. J Neurophysiol. 2022 Oct 1;128(4):739-750. doi: 10.1152/jn.00116.2022. Epub 2022 Aug 31. [PubMed:36043704 ]
LOTUS database [Link]

Showing NP-Card for (1r,5r,6r,7r,9s,11s,13s,14r)-14-(hydroxymethyl)-3-imino-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]tetradecane-5,9,12,13,14-pentol (NP0258028)

MOL for NP0258028 ((1r,5r,6r,7r,9s,11s,13s,14r)-14-(hydroxymethyl)-3-imino-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]tetradecane-5,9,12,13,14-pentol)

3D MOL for NP0258028 ((1r,5r,6r,7r,9s,11s,13s,14r)-14-(hydroxymethyl)-3-imino-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]tetradecane-5,9,12,13,14-pentol)

3D SDF for NP0258028 ((1r,5r,6r,7r,9s,11s,13s,14r)-14-(hydroxymethyl)-3-imino-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]tetradecane-5,9,12,13,14-pentol)

3D-SDF for NP0258028 ((1r,5r,6r,7r,9s,11s,13s,14r)-14-(hydroxymethyl)-3-imino-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]tetradecane-5,9,12,13,14-pentol)

PDB for NP0258028 ((1r,5r,6r,7r,9s,11s,13s,14r)-14-(hydroxymethyl)-3-imino-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]tetradecane-5,9,12,13,14-pentol)

3D PDB for NP0258028 ((1r,5r,6r,7r,9s,11s,13s,14r)-14-(hydroxymethyl)-3-imino-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]tetradecane-5,9,12,13,14-pentol)

SMILES for NP0258028 ((1r,5r,6r,7r,9s,11s,13s,14r)-14-(hydroxymethyl)-3-imino-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]tetradecane-5,9,12,13,14-pentol)

INCHI for NP0258028 ((1r,5r,6r,7r,9s,11s,13s,14r)-14-(hydroxymethyl)-3-imino-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]tetradecane-5,9,12,13,14-pentol)

Structure for NP0258028 ((1r,5r,6r,7r,9s,11s,13s,14r)-14-(hydroxymethyl)-3-imino-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]tetradecane-5,9,12,13,14-pentol)

3D Structure for NP0258028 ((1r,5r,6r,7r,9s,11s,13s,14r)-14-(hydroxymethyl)-3-imino-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]tetradecane-5,9,12,13,14-pentol)