beta-isosalicin (CHEBI:153572)

ChEBI > Main

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name	β-isosalicin

ChEBI ID	CHEBI:153572

ChEBI ASCII Name	beta-isosalicin

Definition	A β-D-glucoside that is β-D-glucopyranose in which the hydroxy group at position 1R is substituted by a (2-hydroxybenzyl)oxy group. It is isolated from the flowers of Filipendula ulmaria.

Stars	This entity has been manually annotated by the ChEBI Team.

Submitter	Mark Williams

Supplier Information

Download	Molfile XML SDF

Formula

C13H18O7

Net Charge

Average Mass

286.280

Monoisotopic Mass

286.10525

InChI

InChI=1S/C13H18O7/c14-5-9-10(16)11(17)12(18)13(20-9)19-6-7-3-1-2-4-8(7)15/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1

InChIKey

VBSPBYNZPRRGSB-UJPOAAIJSA-N

SMILES

O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC=2C=CC=CC2O)CO

Metabolite of Species	Details
Filipendula ulmaria (NCBI:txid57917)	Found in flower (BTO:0000469). See: Book: Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients, Shmuel Yannai, CRC Press, 2003, pg 771, I-161.

Roles Classification
Biological Role(s):	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	β-isosalicin (CHEBI:153572) has role plant metabolite (CHEBI:76924) β-isosalicin (CHEBI:153572) is a β-D-glucoside (CHEBI:22798) β-isosalicin (CHEBI:153572) is a monosaccharide derivative (CHEBI:63367) β-isosalicin (CHEBI:153572) is a phenols (CHEBI:33853)

IUPAC Name

2-hydroxybenzyl β-D-glucopyranoside

Synonyms	Sources
(2-hydroxyphenyl)methyl β-D-glucopyranoside	IUPAC
(2R,3R,4S,5S,6R)-2-[(2-hydroxybenzyl)oxy]-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol	ChEBI
2-(β-D-glucopyranosyloxymethyl)phenol	ChEBI
isosalicin	ChEBI

Registry Number	Type	Source
7724-09-6	CAS Registry Number	ChEBI

Last Modified

12 June 2020