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CHEBI:67627 - (+)-(7S,8R,7'E)-4-hydroxy-3,5'-dimethoxy-4',7-epoxy-8,3'-neolign-7'-ene-9,9'-diol-9'-ethyl ether

ChEBI IDCHEBI:67627
ChEBI Name(+)-(7S,8R,7'E)-4-hydroxy-3,5'-dimethoxy-4',7-epoxy-8,3'-neolign-7'-ene-9,9'-diol-9'-ethyl ether
Stars
ASCII Name(+)-(7S,8R,7'E)-4-hydroxy-3,5'-dimethoxy-4',7-epoxy-8,3'-neolign-7'-ene-9,9'-diol-9'-ethyl ether
DefinitionA neolignan isolated from the stems of Sinocalamus affinis.
Last Modified7 April 2017
DownloadsMolfile
FormulaC22H26O6
Net Charge0
Average Mass386.444
Monoisotopic Mass386.17294
SMILESCCOC/C=C/c1cc(OC)c2c(c1)[C@H](CO)[C@@H](c1ccc(O)c(OC)c1)O2
InChIInChI=1S/C22H26O6/c1-4-27-9-5-6-14-10-16-17(13-23)21(28-22(16)20(11-14)26-3)15-7-8-18(24)19(12-15)25-2/h5-8,10-12,17,21,23-24H,4,9,13H2,1-3H3/b6-5+/t17-,21+/m0/s1
InChIKeyBZEQILYKRZZMGE-DFUKUNQBSA-N
Species of MetaboliteComponentSourceComments
Sinocalamus affinis (IPNI:421970-1) stem (BTO:0001300) PubMed (21469695) 95% Ethanolic extract of skin-removed, air-dried, powdered stems.
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)
(+)-(7S,8R,7'E)-4-hydroxy-3,5'-dimethoxy-4',7-epoxy-8,3'-neolign-7'-ene-9,9'-diol-9'-ethyl ether (CHEBI:67627) has role plant metabolite (CHEBI:76924)
(+)-(7S,8R,7'E)-4-hydroxy-3,5'-dimethoxy-4',7-epoxy-8,3'-neolign-7'-ene-9,9'-diol-9'-ethyl ether (CHEBI:67627) is a benzofurans (CHEBI:35259)
(+)-(7S,8R,7'E)-4-hydroxy-3,5'-dimethoxy-4',7-epoxy-8,3'-neolign-7'-ene-9,9'-diol-9'-ethyl ether (CHEBI:67627) is a guaiacols (CHEBI:134251)
(+)-(7S,8R,7'E)-4-hydroxy-3,5'-dimethoxy-4',7-epoxy-8,3'-neolign-7'-ene-9,9'-diol-9'-ethyl ether (CHEBI:67627) is a neolignan (CHEBI:25497)
IUPAC Name 
4-[(2S,3R)-5-[(1E)-3-ethoxyprop-1-en-1-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
Registry NumbersSources
Reaxys:21559769Reaxys
Citations