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CHEBI:3081 - betavulgarin

ChEBI IDCHEBI:3081
ChEBI Namebetavulgarin
Stars
DefinitionA 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.
Last Modified23 June 2015
DownloadsMolfile
FormulaC17H12O6
Net Charge0
Average Mass312.277
Monoisotopic Mass312.06339
SMILESCOc1c2c(cc3occ(-c4ccccc4O)c(=O)c13)OCO2
InChIInChI=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
InChIKeyNDVRQFZUJRMKKP-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Iris tenuifolia (ncbitaxon:198827) whole plant (BTO:0001461) PubMed (18472117)
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)
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-methylenedioxyisoflavoneKNApSAcK
Manual XrefsDatabases
C10201KEGG COMPOUND
C00002509KNApSAcK
LMPK12050361LIPID MAPS
Registry NumbersSources
Reaxys:1266639Reaxys
CAS:51068-94-1KEGG COMPOUND
Citations