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CHEBI:68129 - hydrangeic acid 4'-O-β-D-glucopyranoside

ChEBI IDCHEBI:68129
ChEBI Namehydrangeic acid 4'-O-β-D-glucopyranoside
Stars
ASCII Namehydrangeic acid 4'-O-beta-D-glucopyranoside
DefinitionA monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 6 and a 2-phenylethenyl group at position 2 which in turn is attached to a β-D-glucopyranosyloxy group at position 4. 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=C(O)c1c(O)cccc1/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H22O9/c22-10-15-17(24)18(25)19(26)21(30-15)29-13-8-5-11(6-9-13)4-7-12-2-1-3-14(23)16(12)20(27)28/h1-9,15,17-19,21-26H,10H2,(H,27,28)/b7-4+/t15-,17-,18+,19-,21-/m1/s1
InChIKeyNHIDPRPJJPJNAB-PQMYGHKGSA-N
Species of MetaboliteComponentSourceComments
Scorzonera judaica (ncbitaxon:895824-1) tuberous root (BTO:0001309) PubMed (21650157) Dried powdered roots
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
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)
hydrangeic acid 4'-O-β-D-glucopyranoside (CHEBI:68129) has role metabolite (CHEBI:25212)
hydrangeic acid 4'-O-β-D-glucopyranoside (CHEBI:68129) has role plant metabolite (CHEBI:76924)
hydrangeic acid 4'-O-β-D-glucopyranoside (CHEBI:68129) is a monohydroxybenzoic acid (CHEBI:25389)
hydrangeic acid 4'-O-β-D-glucopyranoside (CHEBI:68129) is a monosaccharide derivative (CHEBI:63367)
hydrangeic acid 4'-O-β-D-glucopyranoside (CHEBI:68129) is a β-D-glucoside (CHEBI:22798)
IUPAC Name 
2-{(E)-2-[4-(β-D-glucopyranosyloxy)phenyl]ethenyl}-6-hydroxybenzoic acid
Registry NumbersSources
Reaxys:21646961Reaxys
Citations