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CHEBI:147353 - 4,9-anhydro-10-hemiketal-5-deoxyTTX

Default Structure
ChEBI IDCHEBI:147353
ChEBI Name4,9-anhydro-10-hemiketal-5-deoxyTTX
Stars
DefinitionCandidate tetrodotoxin biosynthetic intermediate isolated from the Okinawan newt Cynops ensicauda popei in Kudo et al. 2014
Last Modified7 November 2024
Submittertfallon
DownloadsMolfile
FormulaC11H16N3O6
Net Charge+1
Average Mass286.264
Monoisotopic Mass286.10336
SMILES[NH2+]=C1NC2O[C@@H]3C4(O)O[C@H]5[C@H](O)[C@]3(N1)[C@@H]2[C@@H]4[C@@]5(O)CO
InChIInChI=1S/C11H15N3O6/c12-8-13-6-2-3-9(17,1-15)5-4(16)10(2,14-8)7(19-6)11(3,18)20-5/h2-7,15-18H,1H2,(H3,12,13,14)/p+1/t2-,3-,4+,5+,6?,7+,9+,10-,11?/m1/s1
InChIKeyVHYADJXKPHNXLY-LFUGAAOVSA-O
Species of MetaboliteComponentSourceComments
Cynops ensicauda (ncbitaxon:102207) - DOI (10.1002/anie.201408913) found in subspecies: Cynops ensicauda popei
ChEBI Ontology
Outgoing Relation(s)
4,9-anhydro-10-hemiketal-5-deoxyTTX (CHEBI:147353) is a organic molecular entity (CHEBI:50860)
Citations