CHEBI:67306 - 6-acetylnimbandiol

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ChEBI Name 6-acetylnimbandiol
ChEBI ID CHEBI:67306
Definition A limonoid found in Azadirachta indica.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C28H34O8
Net Charge 0
Average Mass 498.56480
Monoisotopic Mass 498.22537
InChI InChI=1S/C28H34O8/c1-14-17(16-8-10-34-13-16)11-18-22(14)28(5)19(12-21(31)33-6)27(4)20(30)7-9-26(3,32)24(27)23(25(28)36-18)35-15(2)29/h7-10,13,17-19,23-25,32H,11-12H2,1-6H3/t17-,18-,19-,23-,24+,25-,26-,27+,28-/m1/s1
InChIKey PWFKLZWNGVGKBA-WETHXUPTSA-N
SMILES COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@H](OC(C)=O)[C@H]2[C@](C)(O)C=CC(=O)[C@]12C
Metabolite of Species Details
Azadirachta indica (NCBI:txid124943) Found in seed (BTO:0001226). Defatted MeOH extract of seeds See: PubMed
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 6-acetylnimbandiol (CHEBI:67306) has role plant metabolite (CHEBI:76924)
6-acetylnimbandiol (CHEBI:67306) is a acetate ester (CHEBI:47622)
6-acetylnimbandiol (CHEBI:67306) is a cyclic terpene ketone (CHEBI:36130)
6-acetylnimbandiol (CHEBI:67306) is a enone (CHEBI:51689)
6-acetylnimbandiol (CHEBI:67306) is a furans (CHEBI:24129)
6-acetylnimbandiol (CHEBI:67306) is a limonoid (CHEBI:39434)
6-acetylnimbandiol (CHEBI:67306) is a methyl ester (CHEBI:25248)
6-acetylnimbandiol (CHEBI:67306) is a tetracyclic triterpenoid (CHEBI:26893)
IUPAC Name
methyl [(2R,3aR,4aS,5R,5aS,6R,9aR,10S,10aR)-5-(acetyloxy)-2-(furan-3-yl)-6-hydroxy-1,6,9a,10a-tetramethyl-9-oxo-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-2H-cyclopenta[b]naphtho[2,3-d]furan-10-yl]acetate
Synonym Source
6-O-acetylnimbandiol ChEBI
Registry Number Type Source
21448580 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
21381696 PubMed citation Europe PMC
IND20531394 Agricola citation Europe PMC
Last Modified
03 March 2015