CHEBI:191754 - 8,8'-Methylenebiscatechin

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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 8,8'-Methylenebiscatechin
ChEBI ID CHEBI:191754
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H28O12
Net Charge 0
Average Mass 592.553
Monoisotopic Mass 592.15808
InChI InChI=1S/C31H28O12/c32-18-3-1-12(5-24(18)38)28-26(40)8-16-22(36)10-20(34)14(30(16)42-28)7-15-21(35)11-23(37)17-9-27(41)29(43-31(15)17)13-2-4-19(33)25(39)6-13/h1-6,10-11,26-29,32-41H,7-9H2/t26-,27-,28+,29+/m0/s1
InChIKey KATSZCAOGZFWJD-QUAHOIDUSA-N
SMILES O1[C@@H]([C@@H](O)CC2=C1C(CC=3C=4O[C@@H]([C@@H](O)CC4C(O)=CC3O)C5=CC(O)=C(O)C=C5)=C(O)C=C2O)C6=CC(O)=C(O)C=C6
Metabolite of Species Details
Ulmus parvifolia (NCBI:txid63058) Found in seed (BTO:0001226). See: MetaboLights Study
Ulmus parvifolia (NCBI:txid63058) Found in bark (BTO:0001301). See: MetaboLights Study
ChEBI Ontology
Outgoing 8,8'-Methylenebiscatechin (CHEBI:191754) is a catechin (CHEBI:23053)
IUPAC Name
(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol
Manual Xrefs Databases
30777478 ChemSpider
HMDB0040140 HMDB
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