1,3-diacetylvilasinin (CHEBI:67293)

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CHEBI:67293 - 1,3-diacetylvilasinin

ChEBI ID	CHEBI:67293
ChEBI Name	1,3-diacetylvilasinin
Stars
Definition	A limonoid found in Azadirachta indica.
Last Modified	18 November 2013
Downloads	Molfile

Formula	C30H40O7
Net Charge	0
Average Mass	512.643
Monoisotopic Mass	512.27740
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]
InChI	InChI=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
InChIKey	WGBLBVXSYGYVPN-VQDQNZKNSA-N

Species of Metabolite	Component	Source	Comments
Azadirachta indica (ncbitaxon:124943)	seed (BTO:0001226)	PubMed (21381696)	n-Hexane 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)
	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 Numbers	Sources
Reaxys:8023231	Reaxys

Citations