CHEBI:172714 - 4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide
ChEBI ID CHEBI:172714
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C23H26O12
Net Charge 0
Average Mass 494.449
Monoisotopic Mass 494.14243
InChI InChI=1S/C23H26O12/c1-32-8-10-3-2-9(20-14(26)7-12-13(25)5-11(24)6-16(12)33-20)4-15(10)34-23-19(29)17(27)18(28)21(35-23)22(30)31/h2-6,14,17-21,23-29H,7-8H2,1H3,(H,30,31)/t14-,17-,18-,19?,20?,21?,23+/m0/s1
InChIKey FSEFRWXTJLHUBQ-QHZMYPFFSA-N
SMILES O1[C@@H](OC=2C=C(C3OC=4C(C[C@@H]3O)=C(O)C=C(O)C4)C=CC2COC)C(O)[C@@H](O)[C@H](O)C1C(O)=O
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). See: MetaboLights Study
ChEBI Ontology
Outgoing 4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide (CHEBI:172714) is a β-D-glucosiduronic acid (CHEBI:15341)
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide (CHEBI:172714) is a flavonoids (CHEBI:72544)
IUPAC Name
(3S,4S,6S)-3,4,5-trihydroxy-6-[2-(methoxymethyl)-5-[(3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]oxane-2-carboxylic acid
Manual Xref Database
HMDB0029180 HMDB
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