1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose (CHEBI:18082)

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

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ChEBI ID	CHEBI:18082
ChEBI Name	1,2,3,4,6-pentakis-O-galloyl-β-D-glucose
Stars
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.
Secondary ChEBI IDs	CHEBI:477, CHEBI:11132, CHEBI:18854
Last Modified	29 September 2021
Downloads	Molfile

Formula	C41H32O26
Net Charge	0
Average Mass	940.681
Monoisotopic Mass	940.11818
SMILES	O=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]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
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

Species of Metabolite	Component	Source	Comments
Acer truncatum (ncbitaxon:47965)	leaf (BTO:0000713)	PubMed (17141590)
Juglans mandshurica (ncbitaxon:91218)	bark (BTO:0001301)	PubMed (19576177)
Paeonia lactiflora (ncbitaxon:35924)	Root (BTO:0001188)	PubMed (17015965)
Paeonia suffruticosa (ncbitaxon:45171)	-	PubMed (19457098)
Pelargonium inquinans (ncbitaxon:158598)	-	PubMed (18386256)
Terminalia chebula (ncbitaxon:155022)	fruit (BTO:0000486)	PubMed (20369791)

Roles Classification

Chemical Role:	radical scavenger A role played by a substance that can react readily with, and thereby eliminate, radicals.
Biological Role:	plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
Applications:	hepatoprotective agent Any compound that is able to prevent damage to the liver. geroprotector Any compound that supports healthy aging, slows the biological aging process, or extends lifespan. antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. anti-inflammatory agent Any compound that has anti-inflammatory effects. radiation protective agent Any compound that is able to protect normal cells from the damage caused by radiation therapy.

ChEBI Ontology

Outgoing Relation(s)
	1,2,3,4,6-pentakis-O-galloyl-β-D-glucose (CHEBI:18082) has role anti-inflammatory agent (CHEBI:67079)
	1,2,3,4,6-pentakis-O-galloyl-β-D-glucose (CHEBI:18082) has role antineoplastic agent (CHEBI:35610)
	1,2,3,4,6-pentakis-O-galloyl-β-D-glucose (CHEBI:18082) has role geroprotector (CHEBI:176497)
	1,2,3,4,6-pentakis-O-galloyl-β-D-glucose (CHEBI:18082) has role hepatoprotective agent (CHEBI:62868)
	1,2,3,4,6-pentakis-O-galloyl-β-D-glucose (CHEBI:18082) has role plant metabolite (CHEBI:76924)
	1,2,3,4,6-pentakis-O-galloyl-β-D-glucose (CHEBI:18082) has role radiation protective agent (CHEBI:66987)
	1,2,3,4,6-pentakis-O-galloyl-β-D-glucose (CHEBI:18082) has role radical scavenger (CHEBI:48578)
	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 Relation(s)
Incoming Relation(s)	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	Source
1,2,3,4,6-penta-O-galloyl-β-D-glucopyranose	ChEBI
1,2,3,4,6-penta-O-galloyl-β-D-glucopyranoside	ChEBI
1,2,3,4,6-penta-O-galloyl-β-D-glucose	ChEBI
1,2,3,4,6-penta-O-galloyl-β-D-glucoside	ChEBI
1,2,3,4,6-pentagalloyl-β-D-glucopyranose	ChEBI
1,2,3,4,6-pentagalloyl-β-D-glucopyranoside	ChEBI

Manual Xrefs	Databases
12346-PENTAKIS-O-GALLOYL-BETA-D-GLUC	MetaCyc
58735	ChemSpider
C00002933	KNApSAcK
C04576	KEGG COMPOUND

Registry Numbers	Sources
Beilstein:79674	Beilstein
CAS:14937-32-7	ChemIDplus
CAS:14937-32-7	KEGG COMPOUND

Citations