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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 1,2,6-tris-O-galloyl-β-D-glucose
ChEBI ID CHEBI:27395
ChEBI ASCII Name 1,2,6-tris-O-galloyl-beta-D-glucose
Definition A galloyl-β-D-glucose compound having the galloyl groups in the 1-, 2- and 6-positions.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:649, CHEBI:18976
Supplier Information
Download Molfile XML SDF
Formula C27H24O18
Net Charge 0
Average Mass 636.46870
Monoisotopic Mass 636.09626
InChI InChI=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
InChIKey LLENXGNWVNSBQG-VFTFQOQOSA-N
SMILES O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[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
ChEBI Ontology
Outgoing 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) has functional parent gallic acid (CHEBI:30778)
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 Sources
1,2,6-Trigalloylglucose KEGG COMPOUND
1-O,2-O,6-O-Trigalloyl-beta-D-glucose KEGG COMPOUND
Manual Xref Database
C04360 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
4228809 Beilstein Registry Number Beilstein
79886-49-0 CAS Registry Number KEGG COMPOUND
Last Modified
28 July 2014