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CHEBI:67314 - β-nimolactone

ChEBI IDCHEBI:67314
ChEBI Nameβ-nimolactone
Stars
ASCII Namebeta-nimolactone
DefinitionA limonoid found in Azadirachta indica.
Last Modified9 January 2014
DownloadsMolfile
FormulaC23H30O5
Net Charge0
Average Mass386.488
Monoisotopic Mass386.20932
SMILES[H][C@]12CC[C@]3(C)OC(=O)C=C3[C@]1(C)[C@H](OC(C)=O)C[C@@]1([H])C(C)(C)C(=O)C=C[C@]21C
InChIInChI=1S/C23H30O5/c1-13(24)27-18-11-15-20(2,3)17(25)8-9-21(15,4)14-7-10-22(5)16(23(14,18)6)12-19(26)28-22/h8-9,12,14-15,18H,7,10-11H2,1-6H3/t14-,15+,18-,21-,22+,23-/m1/s1
InChIKeyAJBUFFHLKFFHRG-RPHKCIOSSA-N
Species of MetaboliteComponentSourceComments
Azadirachta indica (ncbitaxon:124943) seed (BTO:0001226) PubMed (21381696) Defatted MeOH extract of seeds
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
β-nimolactone (CHEBI:67314) has role plant metabolite (CHEBI:76924)
β-nimolactone (CHEBI:67314) is a acetate ester (CHEBI:47622)
β-nimolactone (CHEBI:67314) is a cyclic terpene ketone (CHEBI:36130)
β-nimolactone (CHEBI:67314) is a enone (CHEBI:51689)
β-nimolactone (CHEBI:67314) is a limonoid (CHEBI:39434)
β-nimolactone (CHEBI:67314) is a organic heterotetracyclic compound (CHEBI:38163)
β-nimolactone (CHEBI:67314) is a γ-lactone (CHEBI:37581)
IUPAC Name 
(3bR,4R,5aR,9aR,9bR,11aS)-3b,6,6,9a,11a-pentamethyl-2,7-dioxo-2,3b,4,5,5a,6,7,9a,9b,10,11,11a-dodecahydrophenanthro[2,1-b]furan-4-yl acetate
Registry NumbersSources
Reaxys:5857534Reaxys
Citations