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CHEBI:132626 - columbianetin acetate

ChEBI IDCHEBI:132626
ChEBI Namecolumbianetin acetate
Stars
DefinitionAn acetate ester obtained by formal acetylation of the tertiary hydroxy group of 2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-ol.
Last Modified24 November 2016
Submitterliuqingping
DownloadsMolfile
FormulaC16H16O5
Net Charge0
Average Mass288.299
Monoisotopic Mass288.09977
SMILES[H][C@@]1(C(C)(C)OC(C)=O)Cc2c(ccc3ccc(=O)oc23)O1
InChIInChI=1S/C16H16O5/c1-9(17)21-16(2,3)13-8-11-12(19-13)6-4-10-5-7-14(18)20-15(10)11/h4-7,13H,8H2,1-3H3/t13-/m0/s1
InChIKeyIQTTZQQJJBEAIM-ZDUSSCGKSA-N
Species of MetaboliteComponentSourceComments
Angelica pubescens (ncbitaxon:312530) root (BTO:0001188) PubMed (7700984)
Angelica biserrata (ncbitaxon:357970) root (BTO:0001188) PubMed (CBA:341485)
Rattus norvegicus (ncbitaxon:10116) - PubMed (23384552)
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)
columbianetin acetate (CHEBI:132626) has role plant metabolite (CHEBI:76924)
columbianetin acetate (CHEBI:132626) is a acetate ester (CHEBI:47622)
columbianetin acetate (CHEBI:132626) is a furanocoumarin (CHEBI:24128)
IUPAC Name 
2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-yl acetate
Synonyms  Source
O-AcetylcolumbianetinChemIDplus
(8S)-O-acetylcolumbianetinChEBI
(8S)-columbianetin acetateChEBI
Manual XrefsDatabases
C00035183KNApSAcK
Registry NumbersSources
Reaxys:29562Reaxys
CAS:23180-65-6ChemIDplus
Citations