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CHEBI:69055 - (1S,3aR,4S,6S,6aS,9aS,9bS)-9a-isocyano-6-(2-isocyano-2-methylpropyl)-1,4-dimethyl-7-methylidene-2,3,3a,4,5,6,6a,8,9,9b-decahydro-1H-phenalene

ChEBI IDCHEBI:69055
ChEBI Name(1S,3aR,4S,6S,6aS,9aS,9bS)-9a-isocyano-6-(2-isocyano-2-methylpropyl)-1,4-dimethyl-7-methylidene-2,3,3a,4,5,6,6a,8,9,9b-decahydro-1H-phenalene
Stars
DefinitionA natural product found in Pseudaxinella flava.
Last Modified22 September 2014
DownloadsMolfile
FormulaC22H32N2
Net Charge0
Average Mass324.512
Monoisotopic Mass324.25655
SMILES[H][C@@]12[C@]3([N+]#[C-])CCC(=C)[C@@]1([H])[C@H](CC(C)(C)[N+]#[C-])C[C@H](C)[C@@]2([H])CC[C@@H]3C
InChIInChI=1S/C22H32N2/c1-14-10-11-22(24-7)16(3)8-9-18-15(2)12-17(19(14)20(18)22)13-21(4,5)23-6/h15-20H,1,8-13H2,2-5H3/t15-,16-,17-,18+,19-,20-,22-/m0/s1
InChIKeyJZQFIFOTCYCVEG-XQOOQLJESA-N
Species of MetaboliteComponentSourceComments
Pseudaxinella flava (WORMS:165716) - PubMed (21985105)
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)
(1S,3aR,4S,6S,6aS,9aS,9bS)-9a-isocyano-6-(2-isocyano-2-methylpropyl)-1,4-dimethyl-7-methylidene-2,3,3a,4,5,6,6a,8,9,9b-decahydro-1H-phenalene (CHEBI:69055) has role metabolite (CHEBI:25212)
(1S,3aR,4S,6S,6aS,9aS,9bS)-9a-isocyano-6-(2-isocyano-2-methylpropyl)-1,4-dimethyl-7-methylidene-2,3,3a,4,5,6,6a,8,9,9b-decahydro-1H-phenalene (CHEBI:69055) is a diterpenoid (CHEBI:23849)
Citations