CHEBI:70198 - (7S,8S)-methoxy-3',7-epoxy-8,4'-oxyneolignan-4,9,9'-triol

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ChEBI Name (7S,8S)-methoxy-3',7-epoxy-8,4'-oxyneolignan-4,9,9'-triol
ChEBI ID CHEBI:70198
ChEBI ASCII Name (7S,8S)-methoxy-3',7-epoxy-8,4'-oxyneolignan-4,9,9'-triol
Definition A neolignan that consists of a 2,3-dihydro-1,4-benzodioxine ring substituted by a hydroxymethyl group at position 3, a 3-hydroxypropyl group at position 7 and a 4-hydroxy-3-methoxyphenyl group at position 2. It has been isolated from Taxus yunnanensis.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C19H22O6
Net Charge 0
Average Mass 346.37440
Monoisotopic Mass 346.14164
InChI InChI=1S/C19H22O6/c1-23-16-10-13(5-6-14(16)22)19-18(11-21)24-15-7-4-12(3-2-8-20)9-17(15)25-19/h4-7,9-10,18-22H,2-3,8,11H2,1H3/t18-,19-/m0/s1
InChIKey VSJGYMSTWHUFMX-OALUTQOASA-N
SMILES COc1cc(ccc1O)[C@@H]1Oc2cc(CCCO)ccc2O[C@H]1CO
Metabolite of Species Details
Taxus yunnanensis (NCBI:txid147275) Found in xylem (BTO:0001468). Previous component: wood; Aqueous extract of air-dried, powdered wood See: PubMed
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing (7S,8S)-methoxy-3',7-epoxy-8,4'-oxyneolignan-4,9,9'-triol (CHEBI:70198) has role plant metabolite (CHEBI:76924)
(7S,8S)-methoxy-3',7-epoxy-8,4'-oxyneolignan-4,9,9'-triol (CHEBI:70198) is a guaiacols (CHEBI:134251)
(7S,8S)-methoxy-3',7-epoxy-8,4'-oxyneolignan-4,9,9'-triol (CHEBI:70198) is a neolignan (CHEBI:25497)
(7S,8S)-methoxy-3',7-epoxy-8,4'-oxyneolignan-4,9,9'-triol (CHEBI:70198) is a oxacycle (CHEBI:38104)
(7S,8S)-methoxy-3',7-epoxy-8,4'-oxyneolignan-4,9,9'-triol (CHEBI:70198) is a triol (CHEBI:27136)
IUPAC Name
4-[(2S,3S)-3-(hydroxymethyl)-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-2-methoxyphenol
Registry Number Type Source
5856696 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
21138310 PubMed citation Europe PMC
Last Modified
07 April 2017