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CHEBI:168245 - (-)-Epigallocatechin 3'-glucuronide

ChEBI IDCHEBI:168245
ChEBI Name(-)-Epigallocatechin 3'-glucuronide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H22O13
Net Charge0
Average Mass482.394
Monoisotopic Mass482.10604
SMILESO=C(O)[C@H]1O[C@@H](Oc2cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H22O13/c22-7-3-9(23)8-5-11(25)18(32-12(8)4-7)6-1-10(24)14(26)13(2-6)33-21-17(29)15(27)16(28)19(34-21)20(30)31/h1-4,11,15-19,21-29H,5H2,(H,30,31)/t11-,15+,16+,17-,18-,19+,21-/m1/s1
InChIKeyCQDATFYRGVZXLF-ZVHNUXTDSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
(-)-Epigallocatechin 3'-glucuronide (CHEBI:168245) is a flavonoids (CHEBI:72544)
(-)-Epigallocatechin 3'-glucuronide (CHEBI:168245) is a β-D-glucosiduronic acid (CHEBI:15341)
IUPAC Name 
(2S,3S,4S,5R,6S)-6-[2,3-dihydroxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
30777581ChemSpider
HMDB0041638HMDB
Registry NumbersSources
CAS:569670-41-3ChemIDplus