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CHEBI:67293 - 1,3-diacetylvilasinin

Default Structure
ChEBI IDCHEBI:67293
ChEBI Name1,3-diacetylvilasinin
Stars
DefinitionA limonoid found in Azadirachta indica.
Last Modified18 November 2013
DownloadsMolfile
FormulaC30H40O7
Net Charge0
Average Mass512.643
Monoisotopic Mass512.27740
SMILES[H][C@]12CC[C@]3(C)C(=CC[C@H]3c3ccoc3)[C@]1(C)[C@H](O)[C@]1([H])OC[C@]3(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]2(C)[C@@]13[H]
InChIInChI=1S/C30H40O7/c1-16(31)36-22-13-23(37-17(2)32)30(6)21-9-11-27(3)19(18-10-12-34-14-18)7-8-20(27)29(21,5)26(33)24-25(30)28(22,4)15-35-24/h8,10,12,14,19,21-26,33H,7,9,11,13,15H2,1-6H3/t19-,21-,22+,23-,24+,25-,26+,27-,28+,29-,30-/m0/s1
InChIKeyWGBLBVXSYGYVPN-VQDQNZKNSA-N
Species of MetaboliteComponentSourceComments
Azadirachta indica (ncbitaxon:124943) seed (BTO:0001226) PubMed (21381696) n-Hexane extract of seeds
Roles Classification
Biological Roles:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
1,3-diacetylvilasinin (CHEBI:67293) has role metabolite (CHEBI:25212)
1,3-diacetylvilasinin (CHEBI:67293) has role plant metabolite (CHEBI:76924)
1,3-diacetylvilasinin (CHEBI:67293) is a acetate ester (CHEBI:47622)
1,3-diacetylvilasinin (CHEBI:67293) is a furans (CHEBI:24129)
1,3-diacetylvilasinin (CHEBI:67293) is a limonoid (CHEBI:39434)
1,3-diacetylvilasinin (CHEBI:67293) is a pentacyclic triterpenoid (CHEBI:25872)
1,3-diacetylvilasinin (CHEBI:67293) is a secondary alcohol (CHEBI:35681)
IUPAC Name 
(1S,3R,3aR,5aR,6S,6aR,9R,9aS,11aR,11bR,11cR)-9-(furan-3-yl)-6-hydroxy-3a,6a,9a,11b-tetramethyl-1,2,3,3a,4,5a,6,6a,8,9,9a,10,11,11a,11b,11c-hexadecahydrocyclopenta[7,8]phenanthro[10,1-bc]furan-1,3-diyl diacetate
Registry NumbersSources
Reaxys:8023231Reaxys
Citations