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CHEBI:67308 - ohchinin acetate

ChEBI IDCHEBI:67308
ChEBI Nameohchinin acetate
Stars
DefinitionA natural product found in Azadirachta indica.
Last Modified9 March 2018
DownloadsMolfile
FormulaC38H44O9
Net Charge0
Average Mass644.761
Monoisotopic Mass644.29853
SMILES[H][C@]12OC[C@]3(C)[C@H](OC(C)=O)C[C@H](OC(=O)/C=C/c4ccccc4)[C@](C)([C@@H](CC(=O)OC)[C@]4(C)C5=C(C)[C@H](c6ccoc6)C[C@@]5([H])O[C@]14[H])[C@@]23[H]
InChIInChI=1S/C38H44O9/c1-21-25(24-14-15-43-19-24)16-26-32(21)38(5)27(17-31(41)42-6)37(4)29(47-30(40)13-12-23-10-8-7-9-11-23)18-28(45-22(2)39)36(3)20-44-33(34(36)37)35(38)46-26/h7-15,19,25-29,33-35H,16-18,20H2,1-6H3/b13-12+/t25-,26-,27-,28-,29+,33-,34+,35-,36-,37+,38-/m1/s1
InChIKeyJYFHWXOCTSBEPC-CUNMOGCISA-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)
ohchinin acetate (CHEBI:67308) has role metabolite (CHEBI:25212)
ohchinin acetate (CHEBI:67308) has role plant metabolite (CHEBI:76924)
ohchinin acetate (CHEBI:67308) is a acetate ester (CHEBI:47622)
ohchinin acetate (CHEBI:67308) is a cinnamate ester (CHEBI:36087)
ohchinin acetate (CHEBI:67308) is a furans (CHEBI:24129)
ohchinin acetate (CHEBI:67308) is a limonoid (CHEBI:39434)
ohchinin acetate (CHEBI:67308) is a methyl ester (CHEBI:25248)
ohchinin acetate (CHEBI:67308) is a organic heteropentacyclic compound (CHEBI:38164)
IUPAC Name 
(2aR,3R,5S,5aR,6R,6aR,8R,9aR,10aS,10bR,10cR)-3-(acetyloxy)-8-(furan-3-yl)-6-(2-methoxy-2-oxoethyl)-2a,5a,6a,7-tetramethyl-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2H,3H-cyclopenta[d]naphtho[2,3-b:1,8-b'c']difuran-5-yl (2E)-3-phenylprop-2-enoate
Registry NumbersSources
Reaxys:6464645Reaxys
Citations