columbianetin acetate (CHEBI:132626)

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ChEBI Name	columbianetin acetate

ChEBI ID	CHEBI:132626

Definition	An 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.

Stars	This entity has been manually annotated by the ChEBI Team.

Submitter	qingping liu

Supplier Information

Download	Molfile XML SDF

Formula

C16H16O5

Net Charge

Average Mass

288.296

Monoisotopic Mass

288.09977

InChI

InChI=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

InChIKey

IQTTZQQJJBEAIM-ZDUSSCGKSA-N

SMILES

O1[C@](CC2=C1C=CC3=C2OC(=O)C=C3)([H])C(OC(=O)C)(C)C

Metabolite of Species	Details
Rattus norvegicus (NCBI:txid10116)	See: PubMed
Angelica pubescens (NCBI:txid312530)	Found in root (BTO:0001188). See: PubMed
Angelica biserrata (NCBI:txid357970)	Found in root (BTO:0001188). 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.

ChEBI Ontology
Outgoing	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

Last Modified

24 November 2016