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CHEBI:185525 - 5,5'-Bis({3-[(2H-1,3-benzodioxol-5-yl)methyl]-2-methylbutyl})-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol

ChEBI IDCHEBI:185525
ChEBI Name5,5'-Bis({3-[(2H-1,3-benzodioxol-5-yl)methyl]-2-methylbutyl})-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H46O8
Net Charge0
Average Mass654.800
Monoisotopic Mass654.31927
SMILESCOc1cc(CC(C)C(C)Cc2ccc3c(c2)OCO3)cc(-c2cc(CC(C)C(C)Cc3ccc4c(c3)OCO4)cc(OC)c2O)c1O
InChIInChI=1S/C40H46O8/c1-23(11-27-7-9-33-35(17-27)47-21-45-33)25(3)13-29-15-31(39(41)37(19-29)43-5)32-16-30(20-38(44-6)40(32)42)14-26(4)24(2)12-28-8-10-34-36(18-28)48-22-46-34/h7-10,15-20,23-26,41-42H,11-14,21-22H2,1-6H3
InChIKeyCZIXJKXAQLINMJ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Bos taurus (ncbitaxon:9913) spermatozoon (BTO:0001277) MetaboLights (MTBLS1071) Strain: Holstein [LBO:0000132]
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
5,5'-Bis({3-[(2H-1,3-benzodioxol-5-yl)methyl]-2-methylbutyl})-3,3'-dimethoxy-[1,1'-biphenyl]-2,2'-diol (CHEBI:185525) is a lignan (CHEBI:25036)
IUPAC Name 
4-[4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-[5-[4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol
Manual XrefsDatabases
35014805ChemSpider
HMDB0039454HMDB