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CHEBI:5973 - irisxanthone

ChEBI IDCHEBI:5973
ChEBI Nameirisxanthone
Stars
DefinitionA C-glycosyl compound that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 6, a methoxy group at position 5 and a β-D-glucopyranosyl residue at position 1 via a C-glycosyl linkage.
Last Modified3 October 2014
DownloadsMolfile
FormulaC20H20O11
Net Charge0
Average Mass436.369
Monoisotopic Mass436.10056
SMILESCOc1c(O)ccc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc12
InChIInChI=1S/C20H20O11/c1-29-19-7(22)3-2-6-13(24)12-9(30-18(6)19)4-8(23)11(15(12)26)20-17(28)16(27)14(25)10(5-21)31-20/h2-4,10,14,16-17,20-23,25-28H,5H2,1H3/t10-,14-,16+,17-,20+/m1/s1
InChIKeyMTQVPZUZBBTLNO-HSLVGEKZSA-N
Species of MetaboliteComponentSourceComments
Iris germanica (ncbitaxon:34205) rhizome (BTO:0001181) PubMed (25204177)
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)
irisxanthone (CHEBI:5973) has role plant metabolite (CHEBI:76924)
irisxanthone (CHEBI:5973) is a C-glycosyl compound (CHEBI:20857)
irisxanthone (CHEBI:5973) is a aromatic ether (CHEBI:35618)
irisxanthone (CHEBI:5973) is a polyphenol (CHEBI:26195)
irisxanthone (CHEBI:5973) is a xanthones (CHEBI:51149)
IUPAC Name 
(1S)-1,5-anhydro-1-(1,3,6-trihydroxy-5-methoxy-9-oxo-9H-xanthen-2-yl)-D-glucitol
Manual XrefsDatabases
C10067KEGG COMPOUND
C00002955KNApSAcK
Registry NumbersSources
Reaxys:1413076Reaxys
CAS:51419-56-8KEGG COMPOUND
Citations