EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:199347 - Regulosone

ChEBI IDCHEBI:199347
ChEBI NameRegulosone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H34O2
Net Charge0
Average Mass378.556
Monoisotopic Mass378.25588
SMILESC=C(C(=O)CC)[C@H]1[C@@]2(C)C=C(C)C[C@]1(C)C=C(C)[C@@H]2/C(C)=C\[C@@H]1C=CC(=O)C1
InChIInChI=1S/C26H34O2/c1-8-22(28)19(5)24-25(6)13-16(2)14-26(24,7)23(18(4)15-25)17(3)11-20-9-10-21(27)12-20/h9-11,14-15,20,23-24H,5,8,12-13H2,1-4,6-7H3/b17-11-/t20-,23-,24+,25+,26-/m0/s1
InChIKeyFMKMRACZTYQJQI-KDEQXIHZSA-N
Species of MetaboliteComponentSourceComments
Aspergillus rugulosus (ncbitaxon:41736) - PubMed (19627125)
ChEBI Ontology
Outgoing Relation(s)
Regulosone (CHEBI:199347) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
(4S)-4-[(Z)-2-[(1S,2S,5R,9R)-1,3,5,7-tetramethyl-9-(3-oxopent-1-en-2-yl)-2-bicyclo[3.3.1]nona-3,7-dienyl]prop-1-enyl]cyclopent-2-en-1-one
Manual XrefsDatabases
24660025ChemSpider