CHEBI:18082 - 1,2,3,4,6-pentakis-O-galloyl-β-D-glucose

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 1,2,3,4,6-pentakis-O-galloyl-β-D-glucose
ChEBI ID CHEBI:18082
ChEBI ASCII Name 1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose
Definition A galloyl-β-D-glucose compound having five galloyl groups in the 1-, 2-, 3-, 4- and 6-positions.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:477, CHEBI:11132, CHEBI:18854
Supplier Information
Download Molfile XML SDF
Formula C41H32O26
Net Charge 0
Average Mass 940.67720
Monoisotopic Mass 940.11818
InChI InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1
InChIKey QJYNZEYHSMRWBK-NIKIMHBISA-N
SMILES Oc1cc(cc(O)c1O)C(=O)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]1OC(=O)c1cc(O)c(O)c(O)c1
ChEBI Ontology
Outgoing 1,2,3,4,6-pentakis-O-galloyl-β-D-glucose (CHEBI:18082) is a gallate ester (CHEBI:37576)
1,2,3,4,6-pentakis-O-galloyl-β-D-glucose (CHEBI:18082) is a galloyl β-D-glucose (CHEBI:24183)
1,2,3,4,6-pentakis-O-galloyl-β-D-glucose (CHEBI:18082) is conjugate acid of 1,2,3,4,6-pentakis-O-galloyl-β-D-glucose(1−) (CHEBI:145902)
Incoming 1,2,3,4,6-pentakis-O-galloyl-β-D-glucose(1−) (CHEBI:145902) is conjugate base of 1,2,3,4,6-pentakis-O-galloyl-β-D-glucose (CHEBI:18082)
IUPAC Name
1,2,3,4,6-pentakis-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranose
Synonyms Sources
1,2,3,4,6-Pentakis-O-galloyl-beta-D-glucose KEGG COMPOUND
1,2,3,4,6-Pgg ChemIDplus
β-D-glucopyranose pentakis(3,4,5-trihydroxybenzoate) ChemIDplus
Pentagalloyl-beta-D-glucose KEGG COMPOUND
Pentagalloylglucose KEGG COMPOUND
Manual Xrefs Databases
C00002933 KNApSAcK
C04576 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
14937-32-7 CAS Registry Number KEGG COMPOUND
14937-32-7 CAS Registry Number ChemIDplus
79674 Beilstein Registry Number Beilstein
Last Modified
24 January 2020