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CHEBI:132512 - wilforidine

ChEBI IDCHEBI:132512
ChEBI Namewilforidine
Stars
DefinitionA dihydroagarofuran sesquiterpenoid and pyridine alkaloid with formula C36H45NO18 originally isolated from Tripterygium wilfordii.
Last Modified21 November 2016
Submitterliuqingping
DownloadsMolfile
FormulaC36H45NO18
Net Charge0
Average Mass779.745
Monoisotopic Mass779.26366
SMILES[H][C@@]12[C@@H](OC(C)=O)[C@@]34O[C@@]1(C)COC(=O)c1cccnc1CCC(C)(O)C(=O)O[C@@H]([C@H](O)[C@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O
InChIInChI=1S/C36H45NO18/c1-16(38)48-15-35-28(52-19(4)41)24(43)27-34(8,47)36(35)26(51-18(3)40)23(25(50-17(2)39)29(35)53-20(5)42)33(7,55-36)14-49-30(44)21-10-9-13-37-22(21)11-12-32(6,46)31(45)54-27/h9-10,13,23-29,43,46-47H,11-12,14-15H2,1-8H3/t23-,24+,25-,26-,27+,28+,29-,32?,33+,34+,35+,36+/m1/s1
InChIKeyYISOUQSWAUFAAP-YIUQJZNOSA-N
Species of MetaboliteComponentSourceComments
Tripterygium wilfordii (ncbitaxon:458696) - PubMed (23852638)
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.
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
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)
wilforidine (CHEBI:132512) has role human xenobiotic metabolite (CHEBI:76967)
wilforidine (CHEBI:132512) has role plant metabolite (CHEBI:76924)
wilforidine (CHEBI:132512) is a acetate ester (CHEBI:47622)
wilforidine (CHEBI:132512) is a dihydroagarofuran sesquiterpenoid (CHEBI:71548)
wilforidine (CHEBI:132512) is a macrocyclic lactone (CHEBI:63944)
wilforidine (CHEBI:132512) is a organic heteropentacyclic compound (CHEBI:38164)
wilforidine (CHEBI:132512) is a pyridine alkaloid (CHEBI:26416)
IUPAC Name 
(1S,3R,18S,19R,20R,21S,22S,23R,24R,25R,26S)-21-[(acetyloxy)methyl]-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7,9,11-triene-20,22,23,25-tetrayl tetraacetate
Manual XrefsDatabases
C00013191KNApSAcK
Registry NumbersSources
Reaxys:9981759Reaxys
CAS:98618-76-9KNApSAcK
Citations