CHEBI:168826 - 4-(2,6,6-Trimethylcyclohexa-1,3-dienyl)but-3-en-2-one

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 4-(2,6,6-Trimethylcyclohexa-1,3-dienyl)but-3-en-2-one
ChEBI ID CHEBI:168826
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C13H18O
Net Charge 0
Average Mass 190.286
Monoisotopic Mass 190.13577
InChI InChI=1S/C13H18O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-8H,9H2,1-4H3/b8-7+
InChIKey UWWCASOGCPOGJP-BQYQJAHWSA-N
SMILES O=C(\C=C\C=1C(CC=CC1C)(C)C)C
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 4-(2,6,6-Trimethylcyclohexa-1,3-dienyl)but-3-en-2-one (CHEBI:168826) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name
(E)-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one
Manual Xrefs Databases
4509568 ChemSpider
HMDB0059904 HMDB
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