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CHEBI:145681 - β-D-glucosyl salicylate

ChEBI IDCHEBI:145681
ChEBI Nameβ-D-glucosyl salicylate
Stars
ASCII Namebeta-D-glucosyl salicylate
DefinitionA D-glucosyl salicylate in which the glucosyl moiety has β-configuration at the anomeric centre. A transferrin binding compound used in research for cancer therapy.
Last Modified6 January 2020
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC13H16O8
Net Charge0
Average Mass300.263
Monoisotopic Mass300.08452
SMILESO=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1O
InChIInChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-3-1-2-4-7(6)15/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1
InChIKeyXNHKMZHWRNMFCU-HMUNZLOLSA-N
Roles Classification
Biological Role:
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)
β-D-glucosyl salicylate (CHEBI:145681) is a D-glucosyl salicylate (CHEBI:133564)
β-D-glucosyl salicylate (CHEBI:145681) is a β-D-glucoside (CHEBI:22798)
IUPAC Name 
1-O-(2-hydroxybenzoyl)-β-D-glucopyranose
Synonyms  Source
1-O-(o-hydroxybenzoyl)-β-D-glucopyranoseChEBI
salicylate-β-D-glucose esterSUBMITTER
1-O-salicyl-β-D-glucoseChEBI
salicylic acid β-D-glucose esterMetaCyc
β-D-glucopyranosyl salicylateChEBI
salicylic acid β-D-glucopyranosyl esterChEBI
UniProt Name  Source
1-O-salicyl-β-D-glucoseUniProt
Manual XrefsDatabases
CPD-12629MetaCyc
Registry NumbersSources
CAS:60517-74-0PubChem Compound