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CHEBI:68139 - thunberginol F

Default Structure
ChEBI IDCHEBI:68139
ChEBI Namethunberginol F
Stars
DefinitionAn isobenzofuranone that is 2-benzofuran-1(3H)-one substituted by a hydroxy group at position 7 and a 3,4-dihydroxybenzylidene group at position 3. It has been isolated from the roots of Scorzonera judaica.
Last Modified3 December 2013
DownloadsMolfile
FormulaC15H10O5
Net Charge0
Average Mass270.240
Monoisotopic Mass270.05282
SMILESO=C1O/C(=C\c2ccc(O)c(O)c2)c2cccc(O)c21
InChIInChI=1S/C15H10O5/c16-10-5-4-8(6-12(10)18)7-13-9-2-1-3-11(17)14(9)15(19)20-13/h1-7,16-18H/b13-7-
InChIKeyCFXQRFYFWXTZOJ-QPEQYQDCSA-N
Species of MetaboliteComponentSourceComments
Scorzonera judaica (ncbitaxon:895824-1) tuberous root (BTO:0001309) PubMed (21650157) Dried powdered roots
Roles Classification
Biological Roles:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
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)
thunberginol F (CHEBI:68139) has role metabolite (CHEBI:25212)
thunberginol F (CHEBI:68139) has role plant metabolite (CHEBI:76924)
thunberginol F (CHEBI:68139) is a catechols (CHEBI:33566)
thunberginol F (CHEBI:68139) is a isobenzofuranone (CHEBI:55372)
thunberginol F (CHEBI:68139) is a γ-lactone (CHEBI:37581)
Incoming Relation(s)
thunberginol F 7-O-β-D-glucopyranoside (CHEBI:68125) has functional parent thunberginol F (CHEBI:68139)
IUPAC Name 
(3Z)-3-(3,4-dihydroxybenzylidene)-7-hydroxy-2-benzofuran-1(3H)-one
Synonym  Source
(Z)-3-((3,4-dihydroxyphenyl)methylene)-7-hydroxy-isobenzofuran-1(3H)-oneChemIDplus
Registry NumbersSources
Reaxys:6147567Reaxys
CAS:147666-82-8ChemIDplus
Citations