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CHEBI:67445 - ananolignan H

Default Structure
ChEBI IDCHEBI:67445
ChEBI Nameananolignan H
Stars
DefinitionA lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma.
Last Modified5 November 2013
DownloadsMolfile
FormulaC29H36O10
Net Charge0
Average Mass544.597
Monoisotopic Mass544.23085
SMILESCOc1c(OC)c2c(cc1OC)[C@H](OC(C)=O)[C@@H](C)[C@@H](C)[C@@H](OC(=O)C(C)C)c1cc3c(c(OC)c1-2)OCO3
InChIInChI=1S/C29H36O10/c1-13(2)29(31)39-24-15(4)14(3)23(38-16(5)30)17-10-19(32-6)25(33-7)27(34-8)21(17)22-18(24)11-20-26(28(22)35-9)37-12-36-20/h10-11,13-15,23-24H,12H2,1-9H3/t14-,15+,23+,24+/m0/s1
InChIKeyBYWYHNJXDVXTHJ-ZSXZNSMSSA-N
Species of MetaboliteComponentSourceComments
Kadsura ananosma (ncbitaxon:133441) seed (BTO:0001226) PubMed (21381710) 70% aqueous acetone extract of air-dried and powdered seeds, biphenyl configuration is S
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)
ananolignan H (CHEBI:67445) has functional parent isobutyric acid (CHEBI:16135)
ananolignan H (CHEBI:67445) has role metabolite (CHEBI:25212)
ananolignan H (CHEBI:67445) has role plant metabolite (CHEBI:76924)
ananolignan H (CHEBI:67445) is a acetate ester (CHEBI:47622)
ananolignan H (CHEBI:67445) is a aromatic ether (CHEBI:35618)
ananolignan H (CHEBI:67445) is a lignan (CHEBI:25036)
ananolignan H (CHEBI:67445) is a organic heterotetracyclic compound (CHEBI:38163)
ananolignan H (CHEBI:67445) is a oxacycle (CHEBI:38104)
IUPAC Name 
(5R,6S,7R,8R)-5-acetoxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl 2-methylpropanoate
Registry NumbersSources
Reaxys:21534262Reaxys
Citations