Esculin

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Systematic / IUPAC Name: 7-Hydroxy-2-oxo-2H-chromen-6-yl β-D-glucopyranoside

ID: Reference1193

Other Names: 6,7-Dihydroxycoumarin-6-O-glucoside;
6-(β-D-Glucopyranosyloxy)-7-hydroxy-2H-1-benzopyran-2-one;
2H-1-Benzopyran-2-one, 6-(β-D-glucopyranosyloxy)-7-hydroxy-;
7-Hydroxy-6-glucosyloxy-2H-chromene;
Aesculin ; more

Formula: C15H16O9

Class: Endogenous Metabolites

Spectral Data

Esculin mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Elite; Q Exactive Orbitrap
No. of Spectral Trees 3
No. of Spectra 298
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods ESI
Analyzers FT
Last Modification 12/5/2014 8:31:55 AM
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Identificators

InChI InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
InChI Key XHCADAYNFIFUHF-TVKJYDDYSA-N
Canonical SMILES C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O
CAS 531759
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Other Names 6,7-Dihydroxycoumarin-6-O-glucoside;
6-(β-D-Glucopyranosyloxy)-7-hydroxy-2H-1-benzopyran-2-one;
2H-1-Benzopyran-2-one, 6-(β-D-glucopyranosyloxy)-7-hydroxy-;
7-Hydroxy-6-glucosyloxy-2H-chromene;
Aesculin;
Esculetin 6-O-glucoside;
Enallachrome;
Polychrome;
Bicolorin;
Crataegin;
Escosyl;
Esculine;
Polychrom;
Esculetin 6-β-D-glucoside

In Other Databases

PubChem 5281417
ChemSpider 4444765
KEGG C09264
Wikipedia Aesculin
ChEMBL CHEMBL482581
ChEBI CHEBI:4853