EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:479 - 1,2,3,4-tetrakis-O-galloyl-α-D-glucose

ChEBI IDCHEBI:479
ChEBI Name1,2,3,4-tetrakis-O-galloyl-α-D-glucose
Stars
ASCII Name1,2,3,4-tetrakis-O-galloyl-alpha-D-glucose
DefinitionA gallate ester that is the tetraester obtained by the formal condensation of hydroxy groups at positions 1, 2, 3 and 4 of α-D-glucose with the carboxy group of four molecules of gallic acid respectively.
Last Modified30 January 2015
DownloadsMolfile
FormulaC34H28O22
Net Charge0
Average Mass788.576
Monoisotopic Mass788.10722
SMILESO=C(O[C@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C34H28O22/c35-9-22-27(53-30(48)10-1-14(36)23(44)15(37)2-10)28(54-31(49)11-3-16(38)24(45)17(39)4-11)29(55-32(50)12-5-18(40)25(46)19(41)6-12)34(52-22)56-33(51)13-7-20(42)26(47)21(43)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34-/m1/s1
InChIKeyXFLTYUCKJRFDOU-UEKZKNBCSA-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)
1,2,3,4-tetrakis-O-galloyl-α-D-glucose (CHEBI:479) has role plant metabolite (CHEBI:76924)
1,2,3,4-tetrakis-O-galloyl-α-D-glucose (CHEBI:479) is a gallate ester (CHEBI:37576)
1,2,3,4-tetrakis-O-galloyl-α-D-glucose (CHEBI:479) is a galloyl α-D-glucose (CHEBI:49215)
IUPAC Name 
1,2,3,4-tetrakis-O-(3,4,5-trihydroxybenzoyl)-α-D-glucopyranose
Synonym  Source
1,2,3,4-Tetragalloyl-alpha-D-glucoseKEGG COMPOUND
Manual XrefsDatabases
C10243KEGG COMPOUND
C00002940KNApSAcK
Registry NumbersSources
Reaxys:4226731Reaxys
CAS:132023-50-8KEGG COMPOUND