hydrangeic acid 4'-O-beta-D-glucopyranoside (CHEBI:68129)

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

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ChEBI ID	CHEBI:68129
ChEBI Name	hydrangeic acid 4'-O-β-D-glucopyranoside
Stars
ASCII Name	hydrangeic acid 4'-O-beta-D-glucopyranoside
Definition	A 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 Modified	3 December 2013
Downloads	Molfile

Formula	C21H22O9
Net Charge	0
Average Mass	418.398
Monoisotopic Mass	418.12638
SMILES	O=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
InChI	InChI=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
InChIKey	NHIDPRPJJPJNAB-PQMYGHKGSA-N

Species of Metabolite	Component	Source	Comments
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:	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)
	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 Numbers	Sources
Reaxys:21646961	Reaxys

Citations