CHEBI:180459 - tetrodotoxin(1+)

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ChEBI Name tetrodotoxin(1+)
ChEBI ID CHEBI:180459
Definition An iminium ion resulting from the protonation of the imine group of tetrodotoxin; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Elisabeth COUDERT
Supplier Information
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Formula C11H18N3O8
Net Charge +1
Average Mass 320.277
Monoisotopic Mass 320.10884
InChI 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)/p+1/t2-,3+,4-,5+,6-,7+,9+,10-,11+/m1/s1
InChIKey CFMYXEVWODSLAX-QYIGHCJRSA-O
SMILES [H][C@]1(O)NC(=[NH2+])N[C@@]23[C@@]([H])(O)[C@]4([H])O[C@@](O)(O[C@]([H])([C@]12[H])[C@@]4(O)CO)[C@@]3([H])O
ChEBI Ontology
Outgoing tetrodotoxin(1+) (CHEBI:180459) is a iminium ion (CHEBI:35286)
tetrodotoxin(1+) (CHEBI:180459) is conjugate acid of tetrodotoxin (CHEBI:9506)
Incoming tetrodotoxin (CHEBI:9506) is conjugate base of tetrodotoxin(1+) (CHEBI:180459)
IUPAC Name
(4R,4aR,5R,6S,7S,9S,10S,10aR,11R)-4,6,9,10,11-pentahydroxy-6-(hydroxymethyl)octahydro-5,9-epoxy-7,10a-methanooxocino[4,5-d]pyrimidin-2(1H)-iminium
Synonyms Sources
tetrodotoxin UniProt
tetrodotoxin cation ChEBI
TTX(1+) ChEBI
Last Modified
13 September 2021