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CHEBI:27395 - 1,2,6-tris-O-galloyl-β-D-glucose

ChEBI IDCHEBI:27395
ChEBI Name1,2,6-tris-O-galloyl-β-D-glucose
Stars
ASCII Name1,2,6-tris-O-galloyl-beta-D-glucose
DefinitionA galloyl-β-D-glucose compound having the galloyl groups in the 1-, 2- and 6-positions.
Secondary ChEBI IDsCHEBI:649, CHEBI:18976
Last Modified28 July 2014
DownloadsMolfile
FormulaC27H24O18
Net Charge0
Average Mass636.471
Monoisotopic Mass636.09626
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](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1
InChIKeyLLENXGNWVNSBQG-VFTFQOQOSA-N
ChEBI Ontology
Outgoing Relation(s)
1,2,6-tris-O-galloyl-β-D-glucose (CHEBI:27395) has functional parent gallic acid (CHEBI:30778)
1,2,6-tris-O-galloyl-β-D-glucose (CHEBI:27395) has functional parent β-D-glucose (CHEBI:15903)
1,2,6-tris-O-galloyl-β-D-glucose (CHEBI:27395) is a gallate ester (CHEBI:37576)
1,2,6-tris-O-galloyl-β-D-glucose (CHEBI:27395) is a galloyl β-D-glucose (CHEBI:24183)
IUPAC Name 
1,2,6-tris-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranose
Synonyms  Source
1-O,2-O,6-O-Trigalloyl-beta-D-glucoseKEGG COMPOUND
1,2,6-TrigalloylglucoseKEGG COMPOUND
Manual XrefsDatabases
C04360KEGG COMPOUND
Registry NumbersSources
Beilstein:4228809Beilstein
CAS:79886-49-0KEGG COMPOUND