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CHEBI:209255 - (+/-)-tetrodotoxin

ChEBI IDCHEBI:209255
ChEBI Name(+/-)-tetrodotoxin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC11H17N3O8
Net Charge0
Average Mass319.270
Monoisotopic Mass319.10156
SMILESNC1=N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H](C(O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO
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)/t2-,3?,4-,5+,6-,7+,9+,10-,11+/m1/s1
InChIKeyCFMYXEVWODSLAX-HUILCFQTSA-N
Species of MetaboliteComponentSourceComments
Bacillusspecies 1839 (ncbitaxon:1387054) - PubMed (31847253)
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)
(+/-)-tetrodotoxin (CHEBI:209255) has functional parent tetrodotoxin (CHEBI:9506)
(+/-)-tetrodotoxin (CHEBI:209255) is a quinazoline alkaloid (CHEBI:36470)
IUPAC Name 
(1R,5R,6R,7R,9S,11S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol
Manual XrefsDatabases
16736198ChemSpider