(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)

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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

ChEBI ID	CHEBI:69054

Definition	A natural product found in Pseudaxinella flava.

Stars	This entity has been manually annotated by a third party.

Supplier Information

Download	Molfile XML SDF

Formula

C21H31N

Net Charge

Average Mass

297.47750

Monoisotopic Mass

297.24565

InChI

InChI=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

InChIKey

IHQUZDWCMMAOFI-YMJVXHRNSA-N

SMILES

[H][C@@]12CC[C@](C)([N+]#[C-])[C@]3([H])CCC(=C)[C@@]([H])([C@@H](C[C@@H]1C)CC(C)=C)[C@]23[H]

Metabolite of Species	Details
Pseudaxinella flava (WORMS:165716)	See: PubMed

Roles Classification
Biological Role(s):	metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. (via (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 Ontology
Outgoing	(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)

Citation	Type	Source
21985105	PubMed citation	Europe PMC

Last Modified

22 September 2014

General Comment
2014-10-17	Suggested Classification: ISA:primary aliphatic amine(CHEBI:17062); ISA:isocyanide(CHEBI:35353); ISA:organic salt(CHEBI:24868); ISA:organic cation(CHEBI:25697);