EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:68138 - hydrangenol 4'-O-β-D-glucopyranoside

Default Structure
ChEBI IDCHEBI:68138
ChEBI Namehydrangenol 4'-O-β-D-glucopyranoside
Stars
ASCII Namehydrangenol 4'-O-beta-D-glucopyranoside
DefinitionA member of the class of dihydroisocoumarins that is hydrangenol attached to a β-D-glucopyranosyl residue at position 4' 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[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)Cc2cccc(O)c21
InChIInChI=1S/C21H22O9/c22-9-15-17(24)18(25)19(26)21(30-15)28-12-6-4-10(5-7-12)14-8-11-2-1-3-13(23)16(11)20(27)29-14/h1-7,14-15,17-19,21-26H,8-9H2/t14?,15-,17-,18+,19-,21-/m1/s1
InChIKeyVDDNWQMEDCJRQC-VRKGAULQSA-N
Species of MetaboliteComponentSourceComments
Scorzonera judaica (ncbitaxon:895824-1) tuberous root (BTO:0001309) PubMed (21650157) Dried powdered roots
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.
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)
hydrangenol 4'-O-β-D-glucopyranoside (CHEBI:68138) has functional parent hydrangenol (CHEBI:5776)
hydrangenol 4'-O-β-D-glucopyranoside (CHEBI:68138) has role metabolite (CHEBI:25212)
hydrangenol 4'-O-β-D-glucopyranoside (CHEBI:68138) has role plant metabolite (CHEBI:76924)
hydrangenol 4'-O-β-D-glucopyranoside (CHEBI:68138) is a dihydroisocoumarins (CHEBI:76546)
hydrangenol 4'-O-β-D-glucopyranoside (CHEBI:68138) is a monosaccharide derivative (CHEBI:63367)
hydrangenol 4'-O-β-D-glucopyranoside (CHEBI:68138) is a phenols (CHEBI:33853)
hydrangenol 4'-O-β-D-glucopyranoside (CHEBI:68138) is a β-D-glucoside (CHEBI:22798)
IUPAC Name 
4-(8-hydroxy-1-oxo-3,4-dihydro-1H-isochromen-3-yl)phenyl β-D-glucopyranoside
Registry NumbersSources
Reaxys:8364435Reaxys
Citations