EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:136778 - quercetin 3-β-gentiobioside

Default Structure
ChEBI IDCHEBI:136778
ChEBI Namequercetin 3-β-gentiobioside
Stars
ASCII Namequercetin 3-beta-gentiobioside
DefinitionA quercetin O-glycoside in which the hydroxy hydrogen at position 3 of quercetin has been replaced by a gentiobiosyl group.
Last Modified24 June 2024
Submittermwilliams
DownloadsMolfile
FormulaC27H30O17
Net Charge0
Average Mass626.520
Monoisotopic Mass626.14830
SMILES[H][C@@]1(OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-7-15-18(34)21(37)23(39)27(43-15)44-25-19(35)16-12(32)4-9(29)5-13(16)41-24(25)8-1-2-10(30)11(31)3-8/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1
InChIKeyFDRQPMVGJOQVTL-DEFKTLOSSA-N
Species of MetaboliteComponentSourceComments
Artemisia iwayomogi (ncbitaxon:265784) - PubMed (28512639)
Brassica napus (ncbitaxon:3708)
- PubMed (27500669)
- MetaboLights (MTBLS312)
Ochradenus baccatus (ncbitaxon:264972) aerial part (BTO:0001658) PubMed (1367842)
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-gentiobioside (CHEBI:136778) has functional parent gentiobiose (CHEBI:28066)
quercetin 3-β-gentiobioside (CHEBI:136778) has role Brassica napus metabolite (CHEBI:140165)
quercetin 3-β-gentiobioside (CHEBI:136778) is a disaccharide derivative (CHEBI:63353)
quercetin 3-β-gentiobioside (CHEBI:136778) is a quercetin O-glycoside (CHEBI:76424)
quercetin 3-β-gentiobioside (CHEBI:136778) is a tetrahydroxyflavone (CHEBI:38684)
quercetin 3-β-gentiobioside (CHEBI:136778) is conjugate acid of quercetin 3-β-gentiobioside(2−) (CHEBI:231649)
Incoming Relation(s)
quercetin 3-β-gentiobioside(2−) (CHEBI:231649) is conjugate base of quercetin 3-β-gentiobioside (CHEBI:136778)
IUPAC Name 
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl 6-O-β-D-glucopyranosyl-β-D-glucopyranoside
Synonyms  Source
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl β-D-glucopyranosyl-(1→6)-β-D-glucopyranosideChEBI
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl β-D-glucosyl-(1→6)-β-D-glucosideChEBI
quercetin 3-gentiobiosideChEBI
quercetin-3-gentiobiosideMetaCyc
quercetin β-D-glucopyranosyl-(1→6)-β-D-glucopyranosideChEBI
β-D-glucosyl-(1→6)-β-D-glucosideChEBI
Manual XrefsDatabases
C00005411KNApSAcK
CPD-14820MetaCyc
LMPK12112096LIPID MAPS
Registry NumbersSources
Reaxys:1339956Reaxys
CAS:7431-83-6KNApSAcK
Citations