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CHEBI:69671 - (7S,8S)-4,7,9,9'-Tetrahydroxy-3,3'-dimethoxy-8-O-4'-neolignan

ChEBI IDCHEBI:69671
ChEBI Name(7S,8S)-4,7,9,9'-Tetrahydroxy-3,3'-dimethoxy-8-O-4'-neolignan
Stars
DefinitionA natural product found in Acorus gramineus.
Last Modified22 September 2014
DownloadsMolfile
FormulaC20H26O7
Net Charge0
Average Mass378.421
Monoisotopic Mass378.16785
SMILESCOc1cc([C@H](O)[C@H](CO)Oc2ccc(CCCO)cc2OC)ccc1O
InChIInChI=1S/C20H26O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h5-8,10-11,19-24H,3-4,9,12H2,1-2H3/t19-,20-/m0/s1
InChIKeyDBIKJXXBCAHHMC-PMACEKPBSA-N
Species of MetaboliteComponentSourceComments
Acorus gramineus (ncbitaxon:55184) rhizome (BTO:0001181) PubMed (21936523) 80% aqueous methanolic extract of rhizomes.
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
(7S,8S)-4,7,9,9'-Tetrahydroxy-3,3'-dimethoxy-8-O-4'-neolignan (CHEBI:69671) has role metabolite (CHEBI:25212)
(7S,8S)-4,7,9,9'-Tetrahydroxy-3,3'-dimethoxy-8-O-4'-neolignan (CHEBI:69671) is a phenylpropanoid (CHEBI:26004)
Synonym  Source
(1S,2S)-1-(4-Hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediolChEBI
Manual XrefsDatabases
8866394ChemSpider
Citations