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CHEBI:67286 - 7-deacetyl-7-benzoylepoxyazadiradione

Default Structure
ChEBI IDCHEBI:67286
ChEBI Name7-deacetyl-7-benzoylepoxyazadiradione
Stars
DefinitionA limonoid that is epoxyazadiradione in which the acetyl group has been replaced by a benzoyl group. It has been isolated from Azadirachta indica.
Last Modified29 October 2019
DownloadsMolfile
FormulaC33H36O6
Net Charge0
Average Mass528.645
Monoisotopic Mass528.25119
SMILES[H][C@]12CC[C@]3(C)[C@@]4(O[C@]4([H])C(=O)[C@@]3([H])c3ccoc3)[C@]1(C)[C@H](OC(=O)c1ccccc1)C[C@@]1([H])C(C)(C)C(=O)C=C[C@]21C
InChIInChI=1S/C33H36O6/c1-29(2)22-17-24(38-28(36)19-9-7-6-8-10-19)32(5)21(30(22,3)14-12-23(29)34)11-15-31(4)25(20-13-16-37-18-20)26(35)27-33(31,32)39-27/h6-10,12-14,16,18,21-22,24-25,27H,11,15,17H2,1-5H3/t21-,22+,24-,25-,27-,30-,31+,32+,33-/m1/s1
InChIKeyNHRKCWIDMHBOOY-CRMKCTJSSA-N
Species of MetaboliteComponentSourceComments
Azadirachta indica (ncbitaxon:124943) seed (BTO:0001226) PubMed (21381696) Defatted MeOH extract of seeds
Roles Classification
Biological Roles:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
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)
7-deacetyl-7-benzoylepoxyazadiradione (CHEBI:67286) has functional parent epoxyazadiradione (CHEBI:67285)
7-deacetyl-7-benzoylepoxyazadiradione (CHEBI:67286) has role metabolite (CHEBI:25212)
7-deacetyl-7-benzoylepoxyazadiradione (CHEBI:67286) has role plant metabolite (CHEBI:76924)
7-deacetyl-7-benzoylepoxyazadiradione (CHEBI:67286) is a 3-oxo-Δ1 steroid (CHEBI:20156)
7-deacetyl-7-benzoylepoxyazadiradione (CHEBI:67286) is a benzoate ester (CHEBI:36054)
7-deacetyl-7-benzoylepoxyazadiradione (CHEBI:67286) is a cyclic terpene ketone (CHEBI:36130)
7-deacetyl-7-benzoylepoxyazadiradione (CHEBI:67286) is a epoxy steroid (CHEBI:145217)
7-deacetyl-7-benzoylepoxyazadiradione (CHEBI:67286) is a furans (CHEBI:24129)
7-deacetyl-7-benzoylepoxyazadiradione (CHEBI:67286) is a limonoid (CHEBI:39434)
7-deacetyl-7-benzoylepoxyazadiradione (CHEBI:67286) is a pentacyclic triterpenoid (CHEBI:25872)
IUPAC Name 
(5α,7α,13α,14β,15β,17α)-17-(furan-3-yl)-4,4,8-trimethyl-3,16-dioxo-14,15-epoxyandrost-1-en-7-yl benzoate
Registry NumbersSources
Reaxys:6551424Reaxys
Citations