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CHEBI:91201 - guaiacylglycerol β-scopoletinyl ether

ChEBI IDCHEBI:91201
ChEBI Nameguaiacylglycerol β-scopoletinyl ether
Stars
ASCII Nameguaiacylglycerol beta-scopoletinyl ether
DefinitionA guaiacyl lignin that is scopoletin in which the phenolic hydrogen is replaced by a guaiacylglycerol group. It is found in Arabidopsis thaliana.
Last Modified7 April 2017
Submittermwilliams
DownloadsMolfile
FormulaC20H20O8
Net Charge0
Average Mass388.372
Monoisotopic Mass388.11582
SMILESCOc1cc(C(O)C(CO)Oc2cc3oc(=O)ccc3cc2OC)ccc1O
InChIInChI=1S/C20H20O8/c1-25-15-8-12(3-5-13(15)22)20(24)18(10-21)27-17-9-14-11(7-16(17)26-2)4-6-19(23)28-14/h3-9,18,20-22,24H,10H2,1-2H3
InChIKeyFVMVDYHTVNKQIF-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Arabidopsis thaliana (ncbitaxon:3702)
root (BTO:0001188) MetaboLights (MTBLS160)
root (BTO:0001188) PubMed (25457500)
Roles Classification
Biological Roles:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
ChEBI Ontology
Outgoing Relation(s)
guaiacylglycerol β-scopoletinyl ether (CHEBI:91201) has functional parent guaiacylglycerol (CHEBI:53663)
guaiacylglycerol β-scopoletinyl ether (CHEBI:91201) has functional parent scopoletin (CHEBI:17488)
guaiacylglycerol β-scopoletinyl ether (CHEBI:91201) has role plant metabolite (CHEBI:76924)
guaiacylglycerol β-scopoletinyl ether (CHEBI:91201) is a coumarins (CHEBI:23403)
guaiacylglycerol β-scopoletinyl ether (CHEBI:91201) is a guaiacyl lignin (CHEBI:64475)
guaiacylglycerol β-scopoletinyl ether (CHEBI:91201) is a primary alcohol (CHEBI:15734)
guaiacylglycerol β-scopoletinyl ether (CHEBI:91201) is a secondary alcohol (CHEBI:35681)
IUPAC Name 
7-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-6-methoxy-2H-1-benzopyran-2-one
Synonyms  Source
G(8-O-4)ScopoletinChEBI
7-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-6-methoxycoumarinChEBI
Registry NumbersSources
Reaxys:28063973Reaxys