CHEBI:191555 - 4'-Methyl-(-)-epigallocatechin 3'-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'-Methyl-(-)-epigallocatechin 3'-glucuronide
ChEBI ID CHEBI:191555
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H24O13
Net Charge 0
Average Mass 496.421
Monoisotopic Mass 496.12169
InChI InChI=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
InChIKey DAQFRQALPPBZDR-QVHNSLLPSA-N
SMILES O1[C@@H](OC2=CC([C@H]3OC=4C(C[C@H]3O)=C(O)C=C(O)C4)=CC(O)=C2OC)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Metabolite of Species Details
Ulmus parvifolia (NCBI:txid63058) Found in bark (BTO:0001301). See: MetaboLights Study
Ulmus parvifolia (NCBI:txid63058) Found in seed (BTO:0001226). See: MetaboLights Study
ChEBI Ontology
Outgoing 4'-Methyl-(-)-epigallocatechin 3'-glucuronide (CHEBI:191555) is a β-D-glucosiduronic acid (CHEBI:15341)
4'-Methyl-(-)-epigallocatechin 3'-glucuronide (CHEBI:191555) is a flavonoids (CHEBI:72544)
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 Xrefs Databases
30777594 ChemSpider
HMDB0041675 HMDB
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Registry Number Type Source
1038922-75-6 CAS Registry Number ChemIDplus