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CHEBI:17527 - 1,2,3,6-tetrakis-O-galloyl-β-D-glucose

ChEBI IDCHEBI:17527
ChEBI Name1,2,3,6-tetrakis-O-galloyl-β-D-glucose
Stars
ASCII Name1,2,3,6-tetrakis-O-galloyl-beta-D-glucose
DefinitionA galloyl-β-D-glucose compound having four galloyl groups in the 1-, 2-, 3- and 6-positions.
Secondary ChEBI IDsCHEBI:481, CHEBI:11134, CHEBI:18858
Last Modified2 May 2016
DownloadsMolfile
FormulaC34H28O22
Net Charge0
Average Mass788.576
Monoisotopic Mass788.10722
SMILESO=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34+/m1/s1
InChIKeyRATQVALKDAUZBW-XPMKZLBQSA-N
ChEBI Ontology
Outgoing Relation(s)
1,2,3,6-tetrakis-O-galloyl-β-D-glucose (CHEBI:17527) is a gallate ester (CHEBI:37576)
1,2,3,6-tetrakis-O-galloyl-β-D-glucose (CHEBI:17527) is a galloyl β-D-glucose (CHEBI:24183)
IUPAC Name 
1,2,3,6-tetrakis-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranose
Synonyms  Source
1,2,3,6-Tetrakis-O-galloyl-beta-D-glucoseKEGG COMPOUND
1,2,3,6-tetrakis-O-galloyl-beta-D-glucoseChEBI
1,2,3,6-Tetra-O-galloyl-beta-D-glucoseKEGG COMPOUND
UniProt Name  Source
1,2,3,6-tetrakis-O-galloyl-β-D-glucoseUniProt
Manual XrefsDatabases
C04516KEGG COMPOUND
Registry NumbersSources
Beilstein:3584855Beilstein
CAS:79886-50-3KEGG COMPOUND