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CHEBI:136772 - 2,5-dihydroxybenzoic acid 5-O-β-D-glucoside

ChEBI IDCHEBI:136772
ChEBI Name2,5-dihydroxybenzoic acid 5-O-β-D-glucoside
Stars
ASCII Name2,5-dihydroxybenzoic acid 5-O-beta-D-glucoside
DefinitionA monohydroxybenzoic acid that is 2,5-dihydroxybenzoic acid in which the phenolic hydrogen at position 5 has been replaced by a β-D-glucosyl residue.
Last Modified14 March 2018
Submittermwilliams
DownloadsMolfile
FormulaC13H16O9
Net Charge0
Average Mass316.262
Monoisotopic Mass316.07943
SMILESO=C(O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-5-1-2-7(15)6(3-5)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1
InChIKeyCBTFERBMQQAROP-BZNQNGANSA-N
Species of MetaboliteComponentSourceComments
Brassica napus (ncbitaxon:3708)
- PubMed (27500669)
- MetaboLights (MTBLS312)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
Brassica napus metabolite  Any plant metabolite that is produced by rapeseed (Brassica napus).
ChEBI Ontology
Outgoing Relation(s)
2,5-dihydroxybenzoic acid 5-O-β-D-glucoside (CHEBI:136772) has functional parent 2,5-dihydroxybenzoic acid (CHEBI:17189)
2,5-dihydroxybenzoic acid 5-O-β-D-glucoside (CHEBI:136772) has role Brassica napus metabolite (CHEBI:140165)
2,5-dihydroxybenzoic acid 5-O-β-D-glucoside (CHEBI:136772) is a monohydroxybenzoic acid (CHEBI:25389)
2,5-dihydroxybenzoic acid 5-O-β-D-glucoside (CHEBI:136772) is a β-D-glucoside (CHEBI:22798)
IUPAC Name 
5-(β-D-glucopyranosyloxy)-2-hydroxybenzoic acid
Synonyms  Source
2,5-dihydroxybenzoic acid 5-O-β-glucosideChEBI
2,5-dihydroxybenzoic acid 5-β-D-glucosideChEBI
gentisic acid 5-O-β-glucosideChEBI
gentisic acid 5-β-glucosideChEBI
gentisic acid 5-O-β-D-glucosideChEBI
2,5-dihydroxybenzoic acid 5-β-glucosideChEBI
Registry NumbersSources
Reaxys:1295224Reaxys