EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:69056 - (1S,3aR,3a1S,4S,6S,6aS,9aR)-1-isocyano-6-(2-isocyano-2-methylpropyl)-1,4-dimethyl-7-methylenedodecahydro-1H-phenalene

ChEBI IDCHEBI:69056
ChEBI Name(1S,3aR,3a1S,4S,6S,6aS,9aR)-1-isocyano-6-(2-isocyano-2-methylpropyl)-1,4-dimethyl-7-methylenedodecahydro-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@]12CCC(=C)[C@@]3([H])[C@H](CC(C)(C)[N+]#[C-])C[C@H](C)[C@@]([H])(CC[C@]1(C)[N+]#[C-])[C@]23[H]
InChIInChI=1S/C22H32N2/c1-14-8-9-18-20-17(10-11-22(18,5)24-7)15(2)12-16(19(14)20)13-21(3,4)23-6/h15-20H,1,8-13H2,2-5H3/t15-,16-,17+,18+,19-,20+,22-/m0/s1
InChIKeyOVPVEBDXXUVHDQ-FASAMWFTSA-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,3a1S,4S,6S,6aS,9aR)-1-isocyano-6-(2-isocyano-2-methylpropyl)-1,4-dimethyl-7-methylenedodecahydro-1H-phenalene (CHEBI:69056) has role metabolite (CHEBI:25212)
(1S,3aR,3a1S,4S,6S,6aS,9aR)-1-isocyano-6-(2-isocyano-2-methylpropyl)-1,4-dimethyl-7-methylenedodecahydro-1H-phenalene (CHEBI:69056) is a diterpenoid (CHEBI:23849)
Citations