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CHEBI:174589 - Decarbamoylneosaxitoxin

ChEBI IDCHEBI:174589
ChEBI NameDecarbamoylneosaxitoxin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC9H16N6O4
Net Charge0
Average Mass272.265
Monoisotopic Mass272.12330
SMILES[H][C@@]12N=C(N)N[C@]13N(CCC3(O)O)C(=N)N(O)[C@H]2CO
InChIInChI=1S/C9H16N6O4/c10-6-12-5-4(3-16)15(19)7(11)14-2-1-8(17,18)9(5,14)13-6/h4-5,11,16-19H,1-3H2,(H3,10,12,13)/t4-,5-,9-/m0/s1
InChIKeyKUMXVBFFVVLQFX-PJPYAQQDSA-N
Roles Classification
Biological Role:
marine metabolite  Any metabolite produced during a metabolic reaction in marine macro- and microorganisms.
ChEBI Ontology
Outgoing Relation(s)
Decarbamoylneosaxitoxin (CHEBI:174589) has role marine metabolite (CHEBI:76507)
Decarbamoylneosaxitoxin (CHEBI:174589) is a organic heterotricyclic compound (CHEBI:26979)
IUPAC Name 
(3aS,4R,10aS)-2-amino-5-hydroxy-4-(hydroxymethyl)-6-imino-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol
Manual XrefsDatabases
19978587ChemSpider
Registry NumbersSources
CAS:68683-58-9ChemIDplus