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CHEBI:67445 - ananolignan H

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:
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)
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