CHEBI:3206 - buddledin A

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name buddledin A
ChEBI ID CHEBI:3206
Definition A sesquiterpenoid based on a humulane skeleton.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C17H24O3
Net Charge 0
Average Mass 276.37070
Monoisotopic Mass 276.17254
InChI InChI=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
InChIKey SXWKLEULMBLXJM-PCRFWOPQSA-N
SMILES [H][C@]12CC(C)(C)[C@]1([H])[C@@H](OC(C)=O)C(=O)\C(C)=C\CCC2=C
ChEBI Ontology
Outgoing 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 Xrefs Databases
C00003105 KNApSAcK
C09623 KEGG COMPOUND
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Registry Numbers Types Sources
2056590 Reaxys Registry Number Reaxys
62346-20-7 CAS Registry Number KEGG COMPOUND
62346-20-7 CAS Registry Number ChemIDplus
Last Modified
28 July 2014