Scopoletin

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Systematic / IUPAC Name: 7-Hydroxy-6-methoxy-2H-chromen-2-one

ID: Reference970

Other Names: 6-Methylesculetin;
7-Hydroxy-6-methoxycoumarin;
6-O-Methylesculetin;
6-Methoxyumbelliferone;
6-Methoxy-7-hydroxycoumarin ; more

Formula: C10H8O4

Class: Endogenous Metabolites

Spectral Data

Scopoletin 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 LTQ Orbitrap XL; Orbitrap Elite
No. of Spectral Trees 3
No. of Spectra 1028
Tandem Spectra MS1, MS2, MS3, MS4, MS5
Ionization Methods ESI; NSI
Analyzers IT; FT
Last Modification 7/31/2014 3:55:40 PM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
InChI Key RODXRVNMMDRFIK-UHFFFAOYSA-N
Canonical SMILES COC1=C(C=C2C(=C1)C=CC(=O)O2)O
CAS 92615
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Other Names 6-Methylesculetin;
7-Hydroxy-6-methoxycoumarin;
6-O-Methylesculetin;
6-Methoxyumbelliferone;
6-Methoxy-7-hydroxycoumarin;
7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one;
β-Methylesculetin;
Coumarin, 7-hydroxy-6-methoxy-;
7-Hydroxy-6-methoxy-2H-chromen-2-one;
2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-;
Esculetin-6-methyl ether;
7-Hydroxy-5-methoxycoumarin;
Gelseminic acid;
Chrysatropic acid;
Murrayetin;
Scopoletine;
Scopoletol;
Escopoletin

In Other Databases

Wikipedia Scopoletin
ChemSpider 4444113
ChemIDPlus 000092615
HMDb HMDB34344
PubChem 5280460
ChEMBL CHEMBL71851
ChEBI CHEBI:17488
KEGG C01752