CHEBI:67446 - ananolignan I

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name ananolignan I
ChEBI ID CHEBI:67446
Definition A lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C29H36O10
Net Charge 0
Average Mass 544.59010
Monoisotopic Mass 544.23085
InChI InChI=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
InChIKey XGDOIOYKMDUTAI-OERBGBPFSA-N
SMILES CCCC(=O)O[C@@H]1[C@H](C)[C@H](C)[C@@H](OC(C)=O)c2cc(OC)c(OC)c(OC)c2-c2c1cc1OCOc1c2OC
Metabolite of Species Details
Kadsura ananosma (NCBI:txid133441) Found in seed (BTO:0001226). 70% aqueous acetone extract of air-dried and powdered seeds, biphenyl configuration is S See: PubMed
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Number Type Source
21534264 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
21381710 PubMed citation Europe PMC
Last Modified
26 August 2015