EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:3206 - buddledin A

ChEBI IDCHEBI:3206
ChEBI Namebuddledin A
Stars
DefinitionA sesquiterpenoid based on a humulane skeleton.
Last Modified28 July 2014
DownloadsMolfile
FormulaC17H24O3
Net Charge0
Average Mass276.376
Monoisotopic Mass276.17254
SMILES[H][C@@]12[C@@H](OC(C)=O)C(=O)/C(C)=C/CCC(=C)[C@@]1([H])CC2(C)C
InChIInChI=1S/C17H24O3/c1-10-7-6-8-11(2)15(19)16(20-12(3)18)14-13(10)9-17(14,4)5/h8,13-14,16H,1,6-7,9H2,2-5H3/b11-8+/t13-,14+,16-/m1/s1
InChIKeySXWKLEULMBLXJM-PCRFWOPQSA-N
ChEBI Ontology
Outgoing Relation(s)
buddledin A (CHEBI:3206) has parent hydride humulane (CHEBI:36523)
buddledin A (CHEBI:3206) is a acetate ester (CHEBI:47622)
buddledin A (CHEBI:3206) is a carbobicyclic compound (CHEBI:36785)
buddledin A (CHEBI:3206) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
(1R,2R,4E,9S)-4,11,11-trimethyl-8-methylidene-3-oxobicyclo[7.2.0]undec-4-en-2-yl acetate
Manual XrefsDatabases
C09623KEGG COMPOUND
C00003105KNApSAcK
Registry NumbersSources
Reaxys:2056590Reaxys
CAS:62346-20-7KEGG COMPOUND
CAS:62346-20-7ChemIDplus