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CHEBI:67623 - (+)-(7S,8S)-1',4-dihydroxy-3,3',5'-trimethoxy-7',8',9'-trinor-8,4'-oxyneolignan-7,9-diol

ChEBI IDCHEBI:67623
ChEBI Name(+)-(7S,8S)-1',4-dihydroxy-3,3',5'-trimethoxy-7',8',9'-trinor-8,4'-oxyneolignan-7,9-diol
Stars
ASCII Name(+)-(7S,8S)-1',4-dihydroxy-3,3',5'-trimethoxy-7',8',9'-trinor-8,4'-oxyneolignan-7,9-diol
DefinitionA lignan that consists of propane-1,3-diol substituted by a 4-hydroxy-3-methoxyphenyl substituent at position 1 and a 4-hydroxy-2,6-dimethoxyphenoxy substituent at position 2. It has been isolated from the stems of Sinocalamus affinis.
Last Modified6 October 2014
DownloadsMolfile
FormulaC18H22O8
Net Charge0
Average Mass366.366
Monoisotopic Mass366.13147
SMILESCOc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc(O)cc2OC)ccc1O
InChIInChI=1S/C18H22O8/c1-23-13-6-10(4-5-12(13)21)17(22)16(9-19)26-18-14(24-2)7-11(20)8-15(18)25-3/h4-8,16-17,19-22H,9H2,1-3H3/t16-,17-/m0/s1
InChIKeyLFLJRVPKZONUDD-IRXDYDNUSA-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,8S)-1',4-dihydroxy-3,3',5'-trimethoxy-7',8',9'-trinor-8,4'-oxyneolignan-7,9-diol (CHEBI:67623) has role plant metabolite (CHEBI:76924)
(+)-(7S,8S)-1',4-dihydroxy-3,3',5'-trimethoxy-7',8',9'-trinor-8,4'-oxyneolignan-7,9-diol (CHEBI:67623) is a dimethoxybenzene (CHEBI:51681)
(+)-(7S,8S)-1',4-dihydroxy-3,3',5'-trimethoxy-7',8',9'-trinor-8,4'-oxyneolignan-7,9-diol (CHEBI:67623) is a lignan (CHEBI:25036)
(+)-(7S,8S)-1',4-dihydroxy-3,3',5'-trimethoxy-7',8',9'-trinor-8,4'-oxyneolignan-7,9-diol (CHEBI:67623) is a phenols (CHEBI:33853)
(+)-(7S,8S)-1',4-dihydroxy-3,3',5'-trimethoxy-7',8',9'-trinor-8,4'-oxyneolignan-7,9-diol (CHEBI:67623) is a primary alcohol (CHEBI:15734)
(+)-(7S,8S)-1',4-dihydroxy-3,3',5'-trimethoxy-7',8',9'-trinor-8,4'-oxyneolignan-7,9-diol (CHEBI:67623) is a secondary alcohol (CHEBI:35681)
IUPAC Name 
(1S,2S)-2-(4-hydroxy-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
Registry NumbersSources
Reaxys:21559768Reaxys
Citations