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CHEBI:199608 - Ambiguine J isonitrile

ChEBI IDCHEBI:199608
ChEBI NameAmbiguine J isonitrile
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SubmitterMetaboLights
DownloadsMolfile
FormulaC26H30N2O3
Net Charge0
Average Mass418.537
Monoisotopic Mass418.22564
SMILES[C-]#[N+][C@@]12[C@@H]3O[C@@H]3C(C)(C)C3=Nc4cccc5c4[C@@]3(O)[C@@]1(O)[C@@H](CC[C@@]2(C)C=C)C5(C)C
InChIInChI=1S/C26H30N2O3/c1-8-23(6)13-12-16-21(2,3)14-10-9-11-15-17(14)24(29)20(28-15)22(4,5)18-19(31-18)25(23,27-7)26(16,24)30/h8-11,16,18-19,29-30H,1,12-13H2,2-6H3/t16-,18-,19+,23+,24-,25+,26-/m0/s1
InChIKeyGTBYKMVNBWUXSM-XIFLMVLWSA-N
Species of MetaboliteComponentSourceComments
Fischerellaspecies (ncbitaxon:1191) - PubMed (17315959)
ChEBI Ontology
Outgoing Relation(s)
Ambiguine J isonitrile (CHEBI:199608) is a tetralins (CHEBI:36786)
IUPAC Name 
(1S,4S,5S,6S,8R,18S,19R)-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10,12,14,16-tetraene-18,19-diol
Manual XrefsDatabases
78436517ChemSpider