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CHEBI:187206 - 4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide

ChEBI IDCHEBI:187206
ChEBI Name4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H24O12
Net Charge0
Average Mass480.422
Monoisotopic Mass480.12678
SMILESCOc1ccc([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/C22H24O12/c1-31-13-3-2-8(19-12(25)7-10-11(24)5-9(23)6-14(10)32-19)4-15(13)33-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,12,16-20,22-28H,7H2,1H3,(H,29,30)/t12-,16+,17+,18-,19-,20+,22-/m1/s1
InChIKeyPSOMCIRLFFROES-FDRKUGEKSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide (CHEBI:187206) is a flavonoids (CHEBI:72544)
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide (CHEBI:187206) is a β-D-glucosiduronic acid (CHEBI:15341)
IUPAC Name 
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]oxane-2-carboxylic acid
Manual XrefsDatabases
HMDB0041674HMDB
30777593ChemSpider
Registry NumbersSources
CAS:603133-92-2ChemIDplus