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CHEBI:69054 - (1S,3S,3aR,6S,6aR,9aS,9bS)-6-isocyano-3,6-dimethyl-9-methylidene-1-(2-methylprop-2-enyl)-2,3,3a,4,5,6a,7,8,9a,9b-decahydro-1H-phenalene

ChEBI IDCHEBI:69054
ChEBI Name(1S,3S,3aR,6S,6aR,9aS,9bS)-6-isocyano-3,6-dimethyl-9-methylidene-1-(2-methylprop-2-enyl)-2,3,3a,4,5,6a,7,8,9a,9b-decahydro-1H-phenalene
Stars
DefinitionA natural product found in Pseudaxinella flava.
Last Modified22 September 2014
DownloadsMolfile
FormulaC21H31N
Net Charge0
Average Mass297.486
Monoisotopic Mass297.24565
SMILES[H][C@]12CCC(=C)[C@@]3([H])[C@H](CC(=C)C)C[C@H](C)[C@@]([H])(CC[C@]1(C)[N+]#[C-])[C@]23[H]
InChIInChI=1S/C21H31N/c1-13(2)11-16-12-15(4)17-9-10-21(5,22-6)18-8-7-14(3)19(16)20(17)18/h15-20H,1,3,7-12H2,2,4-5H3/t15-,16+,17+,18+,19-,20+,21-/m0/s1
InChIKeyIHQUZDWCMMAOFI-YMJVXHRNSA-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,3S,3aR,6S,6aR,9aS,9bS)-6-isocyano-3,6-dimethyl-9-methylidene-1-(2-methylprop-2-enyl)-2,3,3a,4,5,6a,7,8,9a,9b-decahydro-1H-phenalene (CHEBI:69054) has role metabolite (CHEBI:25212)
(1S,3S,3aR,6S,6aR,9aS,9bS)-6-isocyano-3,6-dimethyl-9-methylidene-1-(2-methylprop-2-enyl)-2,3,3a,4,5,6a,7,8,9a,9b-decahydro-1H-phenalene (CHEBI:69054) is a diterpenoid (CHEBI:23849)
Citations