EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:218481 - (E)-13-methyl-5-(2,6,6-trimethyl-3-oxocyclohex-1-enyl)pent-2-enoic acid

ChEBI IDCHEBI:218481
ChEBI Name(E)-13-methyl-5-(2,6,6-trimethyl-3-oxocyclohex-1-enyl)pent-2-enoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC15H22O3
Net Charge0
Average Mass250.338
Monoisotopic Mass250.15689
SMILESCC1=CC(=O)CC(C)(C)[C@@H]1CC/C(C)=C/C(=O)O
InChIInChI=1S/C15H22O3/c1-10(7-14(17)18)5-6-13-11(2)8-12(16)9-15(13,3)4/h7-8,13H,5-6,9H2,1-4H3,(H,17,18)/b10-7+/t13-/m1/s1
InChIKeyZFJSQMZNZSWOPM-UTSBKAFOSA-N
Species of MetaboliteComponentSourceComments
Amycolatopsis alba DSM 44262 (ncbitaxon:1125972) - PubMed (28276761)
ChEBI Ontology
Outgoing Relation(s)
(E)-13-methyl-5-(2,6,6-trimethyl-3-oxocyclohex-1-enyl)pent-2-enoic acid (CHEBI:218481) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
(E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)pent-2-enoic acid
Manual XrefsDatabases
78435814ChemSpider