CHEBI:174589 - Decarbamoylneosaxitoxin

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ChEBI Name Decarbamoylneosaxitoxin
ChEBI ID CHEBI:174589
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C9H16N6O4
Net Charge 0
Average Mass 272.265
Monoisotopic Mass 272.12330
InChI InChI=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
InChIKey KUMXVBFFVVLQFX-PJPYAQQDSA-N
SMILES OC1(O)[C@]23N(CC1)C(N(O)[C@H]([C@@]3(N=C(N2)N)[H])CO)=N
Roles Classification
Biological Role(s): marine metabolite
Any metabolite produced during a metabolic reaction in marine macro- and microorganisms.
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ChEBI Ontology
Outgoing 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 Xref Database
19978587 ChemSpider
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Registry Number Type Source
68683-58-9 CAS Registry Number ChemIDplus