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CHEBI:71512 - 1-O-vanilloyl-β-D-glucose

Default Structure
ChEBI IDCHEBI:71512
ChEBI Name1-O-vanilloyl-β-D-glucose
Stars
ASCII Name1-O-vanilloyl-beta-D-glucose
DefinitionAn O-acyl carbohydrate that is β-D-glucose bearing a vanilloyl substituent at position 1.
Last Modified27 February 2018
SubmitterKAX
DownloadsMolfile
FormulaC14H18O9
Net Charge0
Average Mass330.289
Monoisotopic Mass330.09508
SMILESCOc1cc(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C14H18O9/c1-21-8-4-6(2-3-7(8)16)13(20)23-14-12(19)11(18)10(17)9(5-15)22-14/h2-4,9-12,14-19H,5H2,1H3/t9-,10-,11+,12-,14+/m1/s1
InChIKeyYROOZUQRTLHXIO-DIACKHNESA-N
ChEBI Ontology
Outgoing Relation(s)
1-O-vanilloyl-β-D-glucose (CHEBI:71512) has functional parent 1-(3,4-dihydroxybenzoyl)-β-D-glucopyranose (CHEBI:136876)
1-O-vanilloyl-β-D-glucose (CHEBI:71512) has functional parent vanillic acid (CHEBI:30816)
1-O-vanilloyl-β-D-glucose (CHEBI:71512) is a O-acyl carbohydrate (CHEBI:52782)
IUPAC Name 
1-O-(4-hydroxy-3-methoxybenzoyl)-β-D-glucopyranose
UniProt Name  Source
1-O-(4-hydroxy-3-methoxybenzoyl)-β-D-glucoseUniProt
Manual XrefsDatabases
CPD-15006MetaCyc
Registry NumbersSources
Reaxys:41323Reaxys