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CHEBI:68153 - (+)-(7''S,8S,8'R,8''S)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-oxy-8,8'-sesquineolignan-7''-ol

ChEBI IDCHEBI:68153
ChEBI Name(+)-(7''S,8S,8'R,8''S)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-oxy-8,8'-sesquineolignan-7''-ol
Stars
ASCII Name(+)-(7''S,8S,8'R,8''S)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-oxy-8,8'-sesquineolignan-7''-ol
DefinitionA neolignan isolated from the barks of Machilus robusta.
Last Modified7 April 2017
DownloadsMolfile
FormulaC31H40O8
Net Charge0
Average Mass540.653
Monoisotopic Mass540.27232
SMILESCOc1cc(C[C@H](C)[C@H](C)Cc2cc(OC)c(O[C@@H](C)[C@@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O
InChIInChI=1S/C31H40O8/c1-18(12-21-8-10-24(32)26(14-21)35-4)19(2)13-22-15-28(37-6)31(29(16-22)38-7)39-20(3)30(34)23-9-11-25(33)27(17-23)36-5/h8-11,14-20,30,32-34H,12-13H2,1-7H3/t18-,19+,20-,30+/m0/s1
InChIKeySXBVVAJDHDRCBF-RIDHQVKPSA-N
Species of MetaboliteComponentSourceComments
Machilus robusta (ncbitaxon:460780) bark (BTO:0001301) PubMed (21627109) 95% aqueous EtOH extract of air-dried bark
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
(+)-(7''S,8S,8'R,8''S)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-oxy-8,8'-sesquineolignan-7''-ol (CHEBI:68153) has role plant metabolite (CHEBI:76924)
(+)-(7''S,8S,8'R,8''S)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-oxy-8,8'-sesquineolignan-7''-ol (CHEBI:68153) is a guaiacols (CHEBI:134251)
(+)-(7''S,8S,8'R,8''S)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-oxy-8,8'-sesquineolignan-7''-ol (CHEBI:68153) is a neolignan (CHEBI:25497)
IUPAC Name 
4-[(1S,2S)-1-hydroxy-2-{4-[(2R,3S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2,6-dimethoxyphenoxy}propyl]-2-methoxyphenol
Registry NumbersSources
Reaxys:21646985Reaxys
Citations