MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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zerumbone

	Properties	Image
MNX_ID	MNXM738686
reference	chebi:63892
formula	C₁₅H₂₂O
global charge	0
mol weight	218.34
InChIKey	GIHNTRQPEMKFKO-SKTNYSRSSA-N
InChI	InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+
SMILES	C/C1=C\CC(C)(C)/C=C/C(=O)/C(C)=C/CC1

MNX internals

InChI (mnx)	InChI=1/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+
SMILES (mnx)	[CH3:1]/[C:12]1=[CH:8]\[CH2:10][C:15]([CH3:3])([CH3:4])/[CH:11]=[CH:9]/[C:14](=[O:16])/[C:13]([CH3:2])=[CH:7]/[CH2:5][CH2:6]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:63892 chebi:63892 GIHNTRQPEMKFKO-SKTNYSRSSA-N	zerumbone (2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one (E,E,E)-2,6,9,9-tetramethyl-2,6,10-cycloundecatrien-1-one 2E,6E,9E-humulatrien-8-one
kegg.compound:C20262 keggC:C20262 GIHNTRQPEMKFKO-SKTNYSRSSA-N	Zerumbone
seed.compound:cpd21492 seedM:cpd21492 GIHNTRQPEMKFKO-SKTNYSRSSA-N	Zerumbone zerumbone
metacyc.compound:CPD-11421 metacycM:CPD-11421 GIHNTRQPEMKFKO-SKTNYSRSSA-N	zerumbone
keggC:M_C20262 seedM:M_cpd21492	secondary/obsolete/fantasy identifier