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CHEBI:68133 - hydrangenol 8-O-β-D-glucopyranoside

ChEBI IDCHEBI:68133
ChEBI Namehydrangenol 8-O-β-D-glucopyranoside
Stars
ASCII Namehydrangenol 8-O-beta-D-glucopyranoside
DefinitionA member of the class of dihydroisocoumarins that is hydrangenol attached to a β-D-glucopyranosyl residue at position 8 via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica.
Last Modified3 December 2013
DownloadsMolfile
FormulaC21H22O9
Net Charge0
Average Mass418.398
Monoisotopic Mass418.12638
SMILESO=C1OC(c2ccc(O)cc2)Cc2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c21
InChIInChI=1S/C21H22O9/c22-9-15-17(24)18(25)19(26)21(30-15)29-13-3-1-2-11-8-14(28-20(27)16(11)13)10-4-6-12(23)7-5-10/h1-7,14-15,17-19,21-26H,8-9H2/t14?,15-,17-,18+,19-,21-/m1/s1
InChIKeyIKTPWMTZNXOEIV-VRKGAULQSA-N
Species of MetaboliteComponentSourceComments
Scorzonera judaica (ncbitaxon:895824-1) tuberous root (BTO:0001309) PubMed (21650157) Dried powdered roots, compound is the mixture of 3S and 3R isomers
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)
hydrangenol 8-O-β-D-glucopyranoside (CHEBI:68133) has functional parent hydrangenol (CHEBI:5776)
hydrangenol 8-O-β-D-glucopyranoside (CHEBI:68133) has role metabolite (CHEBI:25212)
hydrangenol 8-O-β-D-glucopyranoside (CHEBI:68133) has role plant metabolite (CHEBI:76924)
hydrangenol 8-O-β-D-glucopyranoside (CHEBI:68133) is a dihydroisocoumarins (CHEBI:76546)
hydrangenol 8-O-β-D-glucopyranoside (CHEBI:68133) is a monosaccharide derivative (CHEBI:63367)
hydrangenol 8-O-β-D-glucopyranoside (CHEBI:68133) is a phenols (CHEBI:33853)
hydrangenol 8-O-β-D-glucopyranoside (CHEBI:68133) is a β-D-glucoside (CHEBI:22798)
IUPAC Name 
3-(4-hydroxyphenyl)-1-oxo-3,4-dihydro-1H-isochromen-8-yl β-D-glucopyranoside
Registry NumbersSources
Reaxys:100204Reaxys
Citations