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CHEBI:169715 - Protogonyautoxin 3

ChEBI IDCHEBI:169715
ChEBI NameProtogonyautoxin 3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC10H17N7O12S2
Net Charge0
Average Mass491.417
Monoisotopic Mass491.03766
SMILESNC1=NC2C(COC(=O)NS(=O)(=O)O)[N+]([O-])=C(N)N3CC(OS(=O)(=O)O)C(O)(O)C23N1
InChIInChI=1S/C10H17N7O12S2/c11-6-13-5-3(2-28-8(18)15-30(22,23)24)17(21)7(12)16-1-4(29-31(25,26)27)10(19,20)9(5,16)14-6/h3-5,19-20H,1-2,12H2,(H,15,18)(H3,11,13,14)(H,22,23,24)(H,25,26,27)
InChIKeyVZVIFCSIGSSLRG-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Biological Role:
marine metabolite  Any metabolite produced during a metabolic reaction in marine macro- and microorganisms.
ChEBI Ontology
Outgoing Relation(s)
Protogonyautoxin 3 (CHEBI:169715) has role marine metabolite (CHEBI:76507)
Protogonyautoxin 3 (CHEBI:169715) is a organic heterotricyclic compound (CHEBI:26979)
IUPAC Name 
(2,6-diamino-10,10-dihydroxy-5-oxido-9-sulooxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-4-yl)methoxycarbonylsulamic acid