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CHEBI:67625 - (-)-(7R,8S,7''S,8''R)-3,3'',5,5'-tetramethoxy-4''-hydroxy-4',7-epoxy-8',9'-dinor-4,8''-oxy-8,3'-sesquineolignan-7'',9,9''-triol-7'-al

ChEBI IDCHEBI:67625
ChEBI Name(-)-(7R,8S,7''S,8''R)-3,3'',5,5'-tetramethoxy-4''-hydroxy-4',7-epoxy-8',9'-dinor-4,8''-oxy-8,3'-sesquineolignan-7'',9,9''-triol-7'-al
Stars
ASCII Name(-)-(7R,8S,7''S,8''R)-3,3'',5,5'-tetramethoxy-4''-hydroxy-4',7-epoxy-8',9'-dinor-4,8''-oxy-8,3'-sesquineolignan-7'',9,9''-triol-7'-al
DefinitionA neolignan isolated from the stems of Sinocalamus affinis.
Last Modified7 April 2017
DownloadsMolfile
FormulaC29H32O11
Net Charge0
Average Mass556.564
Monoisotopic Mass556.19446
SMILESCOc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(C=O)cc4[C@H]3CO)cc2OC)ccc1O
InChIInChI=1S/C29H32O11/c1-35-21-9-16(5-6-20(21)33)26(34)25(14-32)39-29-23(37-3)10-17(11-24(29)38-4)27-19(13-31)18-7-15(12-30)8-22(36-2)28(18)40-27/h5-12,19,25-27,31-34H,13-14H2,1-4H3/t19-,25-,26+,27+/m1/s1
InChIKeyHSGQUCFRADTCMJ-WXYGLEJPSA-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)
(-)-(7R,8S,7''S,8''R)-3,3'',5,5'-tetramethoxy-4''-hydroxy-4',7-epoxy-8',9'-dinor-4,8''-oxy-8,3'-sesquineolignan-7'',9,9''-triol-7'-al (CHEBI:67625) has role plant metabolite (CHEBI:76924)
(-)-(7R,8S,7''S,8''R)-3,3'',5,5'-tetramethoxy-4''-hydroxy-4',7-epoxy-8',9'-dinor-4,8''-oxy-8,3'-sesquineolignan-7'',9,9''-triol-7'-al (CHEBI:67625) is a aldehyde (CHEBI:17478)
(-)-(7R,8S,7''S,8''R)-3,3'',5,5'-tetramethoxy-4''-hydroxy-4',7-epoxy-8',9'-dinor-4,8''-oxy-8,3'-sesquineolignan-7'',9,9''-triol-7'-al (CHEBI:67625) is a benzofurans (CHEBI:35259)
(-)-(7R,8S,7''S,8''R)-3,3'',5,5'-tetramethoxy-4''-hydroxy-4',7-epoxy-8',9'-dinor-4,8''-oxy-8,3'-sesquineolignan-7'',9,9''-triol-7'-al (CHEBI:67625) is a guaiacols (CHEBI:134251)
(-)-(7R,8S,7''S,8''R)-3,3'',5,5'-tetramethoxy-4''-hydroxy-4',7-epoxy-8',9'-dinor-4,8''-oxy-8,3'-sesquineolignan-7'',9,9''-triol-7'-al (CHEBI:67625) is a neolignan (CHEBI:25497)
(-)-(7R,8S,7''S,8''R)-3,3'',5,5'-tetramethoxy-4''-hydroxy-4',7-epoxy-8',9'-dinor-4,8''-oxy-8,3'-sesquineolignan-7'',9,9''-triol-7'-al (CHEBI:67625) is a primary alcohol (CHEBI:15734)
(-)-(7R,8S,7''S,8''R)-3,3'',5,5'-tetramethoxy-4''-hydroxy-4',7-epoxy-8',9'-dinor-4,8''-oxy-8,3'-sesquineolignan-7'',9,9''-triol-7'-al (CHEBI:67625) is a secondary alcohol (CHEBI:35681)
IUPAC Name 
(2R,3S)-2-(4-{[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carbaldehyde
Registry NumbersSources
Reaxys:21559787Reaxys
Citations