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:	geroprotector Any compound that supports healthy aging, slows the biological aging process, or extends lifespan. anti-inflammatory agent Any compound that has anti-inflammatory effects. antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. hepatoprotective agent Any compound that is able to prevent damage to the liver. 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