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CHEBI:168684 - 4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide

ChEBI IDCHEBI:168684
ChEBI Name4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H26O11
Net Charge0
Average Mass478.450
Monoisotopic Mass478.14751
SMILESCCc1ccc(C2Oc3cc(O)cc(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O)c3C[C@@H]2O)cc1O
InChIInChI=1S/C23H26O11/c1-2-9-3-4-10(5-13(9)25)20-14(26)8-12-15(32-20)6-11(24)7-16(12)33-23-19(29)17(27)18(28)21(34-23)22(30)31/h3-7,14,17-21,23-29H,2,8H2,1H3,(H,30,31)/t14-,17-,18-,19?,20?,21?,23+/m0/s1
InChIKeyMUYXNRKLXILZTM-QHZMYPFFSA-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)
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide (CHEBI:168684) is a flavonoids (CHEBI:72544)
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide (CHEBI:168684) is a β-D-glucosiduronic acid (CHEBI:15341)
IUPAC Name 
(3S,4S,6S)-6-[[(3S)-2-(4-ethyl-3-hydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
HMDB0029181HMDB