EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:67451 - ananolignan N

Default Structure
ChEBI IDCHEBI:67451
ChEBI Nameananolignan N
Stars
DefinitionA lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma.
Last Modified5 November 2013
DownloadsMolfile
FormulaC32H40O10
Net Charge0
Average Mass584.662
Monoisotopic Mass584.26215
SMILESC/C=C(/C)C(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)[C@H](OC(=O)CCC)[C@H](C)[C@@H]1C
InChIInChI=1S/C32H40O10/c1-10-12-23(33)41-26-17(4)18(5)27(42-32(34)16(3)11-2)19-13-21(35-6)28(36-7)30(37-8)24(19)25-20(26)14-22-29(31(25)38-9)40-15-39-22/h11,13-14,17-18,26-27H,10,12,15H2,1-9H3/b16-11-/t17-,18+,26-,27-/m1/s1
InChIKeyYWOQCMUIZIFGSH-NWTVNDALSA-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 N (CHEBI:67451) has functional parent angelic acid (CHEBI:36431)
ananolignan N (CHEBI:67451) has role metabolite (CHEBI:25212)
ananolignan N (CHEBI:67451) has role plant metabolite (CHEBI:76924)
ananolignan N (CHEBI:67451) is a aromatic ether (CHEBI:35618)
ananolignan N (CHEBI:67451) is a butyrate ester (CHEBI:50477)
ananolignan N (CHEBI:67451) is a enoate ester (CHEBI:51702)
ananolignan N (CHEBI:67451) is a lignan (CHEBI:25036)
ananolignan N (CHEBI:67451) is a organic heterotetracyclic compound (CHEBI:38163)
ananolignan N (CHEBI:67451) is a oxacycle (CHEBI:38104)
IUPAC Name 
(5R,6S,7R,8R)-8-(butyryloxy)-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-5-yl (2Z)-2-methylbut-2-enoate
Registry NumbersSources
Reaxys:21534269Reaxys
Citations