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CHEBI:185776 - Epicalyxin J

ChEBI IDCHEBI:185776
ChEBI NameEpicalyxin J
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H38O9
Net Charge0
Average Mass686.757
Monoisotopic Mass686.25158
SMILES[H][C@@]12[C@@H](c3ccc(O)cc3)O[C@@H](CCc3ccc(O)cc3)C[C@@]1([H])c1c(cc(OC)c3c1OC(c1ccc(O)cc1)CC3=O)O[C@H]2c1ccc(O)cc1
InChIInChI=1S/C42H38O9/c1-48-35-22-36-37(42-39(35)33(47)21-34(50-42)24-5-13-28(44)14-6-24)32-20-31(19-4-23-2-11-27(43)12-3-23)49-40(25-7-15-29(45)16-8-25)38(32)41(51-36)26-9-17-30(46)18-10-26/h2-3,5-18,22,31-32,34,38,40-41,43-46H,4,19-21H2,1H3/t31-,32-,34?,38-,40+,41-/m0/s1
InChIKeyVIDHFKRYBXNWLN-OMQYIVAFSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Epicalyxin J (CHEBI:185776) is a extended flavonoid (CHEBI:71037)
IUPAC Name 
(12R,13S,14S,16S,18R)-4,12,14-tris(4-hydroxyphenyl)-16-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-3,11,15-trioxatetracyclo[8.8.0.02,7.013,18]octadeca-1,7,9-trien-6-one
Manual XrefsDatabases
9939874ChemSpider
LMPK12140550LIPID MAPS