EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:67448 - ananolignan K

Default Structure
ChEBI IDCHEBI:67448
ChEBI Nameananolignan K
Stars
DefinitionA lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma
Last Modified5 November 2013
DownloadsMolfile
FormulaC32H34O10
Net Charge0
Average Mass578.614
Monoisotopic Mass578.21520
SMILESCOc1c(OC)c2c(cc1OC)[C@H](OC(C)=O)[C@@H](C)[C@@H](C)[C@@H](OC(=O)c1ccccc1)c1cc3c(c(OC)c1-2)OCO3
InChIInChI=1S/C32H34O10/c1-16-17(2)27(42-32(34)19-11-9-8-10-12-19)21-14-23-29(40-15-39-23)31(38-7)25(21)24-20(26(16)41-18(3)33)13-22(35-4)28(36-5)30(24)37-6/h8-14,16-17,26-27H,15H2,1-7H3/t16-,17+,26+,27+/m0/s1
InChIKeyGXKNDJXUIKGIKK-WDJHCCQWSA-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 K (CHEBI:67448) has role metabolite (CHEBI:25212)
ananolignan K (CHEBI:67448) has role plant metabolite (CHEBI:76924)
ananolignan K (CHEBI:67448) is a acetate ester (CHEBI:47622)
ananolignan K (CHEBI:67448) is a aromatic ether (CHEBI:35618)
ananolignan K (CHEBI:67448) is a benzoate ester (CHEBI:36054)
ananolignan K (CHEBI:67448) is a lignan (CHEBI:25036)
ananolignan K (CHEBI:67448) is a organic heterotetracyclic compound (CHEBI:38163)
ananolignan K (CHEBI:67448) 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 benzoate
Registry NumbersSources
Reaxys:21534266Reaxys
Citations