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CHEBI:168531 - 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one

ChEBI IDCHEBI:168531
ChEBI Name1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H24O
Net Charge0
Average Mass232.367
Monoisotopic Mass232.18272
SMILESC=CCCC(=O)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,8,10-11,15H,1,6-7,9,12H2,2-4H3/b11-10+
InChIKeyFXCYGAGBPZQRJE-ZHACJKMWSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one (CHEBI:168531) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
(1E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one
Manual XrefsDatabases
4517909ChemSpider
HMDB0029704HMDB
Registry NumbersSources
CAS:79-78-7ChemIDplus