CHEBI:3081 - betavulgarin

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ChEBI Name betavulgarin
ChEBI ID CHEBI:3081
Definition A hydroxyisoflavone that is isoflavone substituted by a hydroxy group at position 2', a methoxy group at position 5 and a methylenedioxy group across positions 6 and 7 respectively.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C17H12O6
Net Charge 0
Average Mass 312.27360
Monoisotopic Mass 312.06339
InChI InChI=1S/C17H12O6/c1-20-17-14-12(6-13-16(17)23-8-22-13)21-7-10(15(14)19)9-4-2-3-5-11(9)18/h2-7,18H,8H2,1H3
InChIKey NDVRQFZUJRMKKP-UHFFFAOYSA-N
SMILES COc1c2OCOc2cc2occ(-c3ccccc3O)c(=O)c12
Metabolite of Species Details
Iris tenuifolia (NCBI:txid198827) Found in whole plant (BTO:0001461). 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 betavulgarin (CHEBI:3081) has functional parent isoflavone (CHEBI:18220)
betavulgarin (CHEBI:3081) has role plant metabolite (CHEBI:76924)
betavulgarin (CHEBI:3081) is a hydroxyisoflavone (CHEBI:38755)
betavulgarin (CHEBI:3081) is a methoxyisoflavone (CHEBI:38756)
IUPAC Name
7-(2-hydroxyphenyl)-9-methoxy-2H,8H-[1,3]dioxolo[4,5-g][1]benzopyran-8-one
Synonym Source
2'-Hydroxy-5-methoxy-6,7-methylenedioxyisoflavone KNApSAcK
Manual Xrefs Databases
C00002509 KNApSAcK
C10201 KEGG COMPOUND
LMPK12050361 LIPID MAPS
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Registry Numbers Types Sources
1266639 Reaxys Registry Number Reaxys
51068-94-1 CAS Registry Number KEGG COMPOUND
Citations Waiting for Citations Types Sources
18472117 PubMed citation Europe PMC
7765684 PubMed citation Europe PMC
Last Modified
23 June 2015