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CHEBI:191555 - 4'-Methyl-(-)-epigallocatechin 3'-glucuronide

ChEBI IDCHEBI:191555
ChEBI Name4'-Methyl-(-)-epigallocatechin 3'-glucuronide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H24O13
Net Charge0
Average Mass496.421
Monoisotopic Mass496.12169
SMILESCOc1c(O)cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H24O13/c1-32-19-11(25)2-7(18-12(26)6-9-10(24)4-8(23)5-13(9)33-18)3-14(19)34-22-17(29)15(27)16(28)20(35-22)21(30)31/h2-5,12,15-18,20,22-29H,6H2,1H3,(H,30,31)/t12-,15+,16+,17-,18-,20+,22-/m1/s1
InChIKeyDAQFRQALPPBZDR-QVHNSLLPSA-N
Species of MetaboliteComponentSourceComments
Ulmus parvifolia (ncbitaxon:63058)
seed (BTO:0001226) MetaboLights (MTBLS4572)
bark (BTO:0001301) MetaboLights (MTBLS4572)
ChEBI Ontology
Outgoing Relation(s)
4'-Methyl-(-)-epigallocatechin 3'-glucuronide (CHEBI:191555) is a flavonoids (CHEBI:72544)
4'-Methyl-(-)-epigallocatechin 3'-glucuronide (CHEBI:191555) is a β-D-glucosiduronic acid (CHEBI:15341)
IUPAC Name 
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]oxane-2-carboxylic acid
Manual XrefsDatabases
HMDB0041675HMDB
30777594ChemSpider
Registry NumbersSources
CAS:1038922-75-6ChemIDplus