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CHEBI:221694 - Anhydrotetrodotoxin

ChEBI IDCHEBI:221694
ChEBI NameAnhydrotetrodotoxin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC11H15N3O7
Net Charge0
Average Mass301.255
Monoisotopic Mass301.09100
SMILESNC1=NC2O[C@@H]3[C@]4(O)OC5C2[C@@]3(N1)[C@H](O)[C@H](O4)[C@]5(O)CO
InChIInChI=1S/C11H15N3O7/c12-8-13-6-2-4-9(17,1-15)5-3(16)10(2,14-8)7(19-6)11(18,20-4)21-5/h2-7,15-18H,1H2,(H3,12,13,14)/t2?,3-,4?,5+,6?,7+,9+,10-,11+/m1/s1
InChIKeySTNXQECXKDMLJK-NLWUVLGBSA-N
Species of MetaboliteComponentSourceComments
Pseudomonasspecies (ncbitaxon:306) - DOI (10.1080/00021369.1986.10867470)
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Anhydrotetrodotoxin (CHEBI:221694) has functional parent tetrodotoxin (CHEBI:9506)
Anhydrotetrodotoxin (CHEBI:221694) is a quinazoline alkaloid (CHEBI:36470)
IUPAC Name 
(2S,3S,4S,5R,11S,12S)-7-amino-2-(hydroxymethyl)-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadec-7-ene-2,4,12-triol
Manual XrefsDatabases
21256822ChemSpider