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

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

ChEBI ID	CHEBI:69056

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

C22H32N2

Net Charge

Average Mass

324.50290

Monoisotopic Mass

324.25655

InChI

InChI=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

InChIKey

OVPVEBDXXUVHDQ-FASAMWFTSA-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)[N+]#[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,3aR,3a1S,4S,6S,6aS,9aR)-1-isocyano-6-(2-isocyano-2-methylpropyl)-1,4-dimethyl-7-methylenedodecahydro-1H-phenalene )

ChEBI Ontology
Outgoing	(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)

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);