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CHEBI:180459 - tetrodotoxin(1+)

ChEBI IDCHEBI:180459
ChEBI Nametetrodotoxin(1+)
Stars
DefinitionAn iminium ion resulting from the protonation of the imine group of tetrodotoxin; major species at pH 7.3.
Last Modified13 September 2021
SubmitterElisabeth Coudert
DownloadsMolfile
FormulaC11H18N3O8
Net Charge+1
Average Mass320.278
Monoisotopic Mass320.10884
SMILES[H][C@]1(O)[C@]2([H])O[C@@]3(O)O[C@@]([H])([C@@]2(O)CO)[C@@]2([H])[C@]1(NC(=[NH2+])N[C@]2([H])O)[C@]3([H])O
InChIInChI=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
InChIKeyCFMYXEVWODSLAX-QYIGHCJRSA-O
ChEBI Ontology
Outgoing Relation(s)
tetrodotoxin(1+) (CHEBI:180459) is a iminium ion (CHEBI:35286)
tetrodotoxin(1+) (CHEBI:180459) is conjugate acid of tetrodotoxin (CHEBI:9506)
Incoming Relation(s)
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  Source
tetrodotoxin cationChEBI
TTX(1+)ChEBI
UniProt Name  Source
tetrodotoxinUniProt