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CHEBI:67308 - ohchinin acetate

Default Structure
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:
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)
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