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CHEBI:67446 - ananolignan I

ChEBI IDCHEBI:67446
ChEBI Nameananolignan I
Stars
DefinitionA lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma
Last Modified26 August 2015
DownloadsMolfile
FormulaC29H36O10
Net Charge0
Average Mass544.597
Monoisotopic Mass544.23085
SMILESCCCC(=O)O[C@H]1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2OC)[C@H](OC(C)=O)[C@@H](C)[C@H]1C)OCO3
InChIInChI=1S/C29H36O10/c1-9-10-21(31)39-25-15(3)14(2)24(38-16(4)30)17-11-19(32-5)26(33-6)28(34-7)22(17)23-18(25)12-20-27(29(23)35-8)37-13-36-20/h11-12,14-15,24-25H,9-10,13H2,1-8H3/t14-,15+,24+,25+/m0/s1
InChIKeyXGDOIOYKMDUTAI-OERBGBPFSA-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 Role:
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 I (CHEBI:67446) has role plant metabolite (CHEBI:76924)
ananolignan I (CHEBI:67446) is a acetate ester (CHEBI:47622)
ananolignan I (CHEBI:67446) is a aromatic ether (CHEBI:35618)
ananolignan I (CHEBI:67446) is a butyrate ester (CHEBI:50477)
ananolignan I (CHEBI:67446) is a lignan (CHEBI:25036)
ananolignan I (CHEBI:67446) is a organic heterotetracyclic compound (CHEBI:38163)
ananolignan I (CHEBI:67446) 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 butyrate
Registry NumbersSources
Reaxys:21534264Reaxys
Citations