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CHEBI:81347 - polygonimitin B

ChEBI IDCHEBI:81347
ChEBI Namepolygonimitin B
Stars
DefinitionA xanthone glycoside that is 9H-xanthene substituted by a hydroxy group at position 3, methyl groups at positions 6 and 7, an oxo group at position 9 and a β-D-glucopyranosyloxy group at position 1.
Last Modified3 October 2014
DownloadsMolfile
FormulaC21H22O9
Net Charge0
Average Mass418.398
Monoisotopic Mass418.12638
SMILESCc1cc2oc3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c(=O)c2cc1C
InChIInChI=1S/C21H22O9/c1-8-3-11-12(4-9(8)2)28-13-5-10(23)6-14(16(13)17(11)24)29-21-20(27)19(26)18(25)15(7-22)30-21/h3-6,15,18-23,25-27H,7H2,1-2H3/t15-,18-,19+,20-,21-/m1/s1
InChIKeyWMAOOSUVFZELAH-CMWLGVBASA-N
Species of MetaboliteComponentSourceComments
Fallopia multiflora (ncbitaxon:76025) root (BTO:0001188) PubMed (16564530)
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)
polygonimitin B (CHEBI:81347) has role plant metabolite (CHEBI:76924)
polygonimitin B (CHEBI:81347) is a monosaccharide derivative (CHEBI:63367)
polygonimitin B (CHEBI:81347) is a phenols (CHEBI:33853)
polygonimitin B (CHEBI:81347) is a xanthone glycoside (CHEBI:83231)
polygonimitin B (CHEBI:81347) is a β-D-glucoside (CHEBI:22798)
IUPAC Name 
3-hydroxy-6,7-dimethyl-9-oxo-9H-xanthen-1-yl β-D-glucopyranoside
Manual XrefsDatabases
C17809KEGG COMPOUND
Citations