quercetin 3-beta-gentiotrioside (CHEBI:136780)

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CHEBI:136780 - quercetin 3-β-gentiotrioside

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ChEBI ID	CHEBI:136780
ChEBI Name	quercetin 3-β-gentiotrioside
Stars
ASCII Name	quercetin 3-beta-gentiotrioside
Definition	A quercetin O-glycoside in which the hydroxy hydrogen at position 3 of quercetin has been replaced by a gentiotriosyl group.
Last Modified	15 March 2018
Submitter	mwilliams
Downloads	Molfile

Formula	C33H40O22
Net Charge	0
Average Mass	788.661
Monoisotopic Mass	788.20112
SMILES	[H][C@@]1(OC[C@H]2O[C@@]([H])(OC[C@H]3O[C@@H](Oc4c(-c5ccc(O)c(O)c5)oc5cc(O)cc(O)c5c4=O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI	InChI=1S/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)49-7-16-20(40)24(44)27(47)32(53-16)50-8-17-21(41)25(45)28(48)33(54-17)55-30-22(42)18-13(38)4-10(35)5-14(18)51-29(30)9-1-2-11(36)12(37)3-9/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,28-,31-,32-,33+/m1/s1
InChIKey	XXHSUYNZCSBPBG-GZIDCZEMSA-N

Species of Metabolite	Component	Source	Comments
Brassica napus (ncbitaxon:3708)
	-	MetaboLights (MTBLS312)
	-	PubMed (27500669)

Roles Classification

Biological Role:

Brassica napus metabolite Any plant metabolite that is produced by rapeseed (Brassica napus).

ChEBI Ontology

Outgoing Relation(s)
	quercetin 3-β-gentiotrioside (CHEBI:136780) has role Brassica napus metabolite (CHEBI:140165)
	quercetin 3-β-gentiotrioside (CHEBI:136780) is a quercetin O-glycoside (CHEBI:76424)
	quercetin 3-β-gentiotrioside (CHEBI:136780) is a tetrahydroxyflavone (CHEBI:38684)
	quercetin 3-β-gentiotrioside (CHEBI:136780) is a trisaccharide derivative (CHEBI:63571)

IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl-(1→6)-β-D-glucopyranoside

Synonyms	Source
moracetin	ChEBI
quercetin-3-gentiotrioside	MetaCyc
quercetin 3-gentiotrioside	ChEBI
quercetin β-D-glucosyl-(1→6)-β-D-glucosyl-(1→6)-β-D-glucoside	ChEBI
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl β-D-glucosyl-(1→6)-β-D-glucosyl-(1→6)-β-D-glucoside	ChEBI
quercetin β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl-(1→6)-β-D-glucopyranoside	ChEBI

Manual Xrefs	Databases
HMDB0040487	HMDB
CPD-14821	MetaCyc

Registry Numbers	Sources
Reaxys:6765012	Reaxys