Dataset

Esculetin, Esculin aglycon, Cichorigenin, 6,7-Dihydroxy-2H-1-benzopyran-2-one, Cichoriin aglycon, 6,7-Dihydroxycoumarin , 6,7-dihydroxy-2-benzopyrone, Aesculetin, Esculetol

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PS125003 contains the MS2 mass spectrum of Esculetin, Esculin aglycon, Cichorigenin, 6,7-Dihydroxy-2H-1-benzopyran-2-one, Cichoriin aglycon, 6,7-Dihydroxycoumarin , 6,7-dihydroxy-2-benzopyrone, Aesculetin, Esculetol with the InChIkey ILEDWLMCKZNDJK-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
SMILES C1=CC(=O)OC2=CC(=C(C=C21)O)O
InChI Key ILEDWLMCKZNDJK-UHFFFAOYSA-N
Molecular Formula C9H6O4
Exact Mass 178.143 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_ReSpect-PS125003
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T21:07:43.501464
MetadataModified 2024-01-11T21:07:43.662996
MetadataPublished 2009-02-09
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL244743 ChEMBL
490095 ChEBI
C09263 KEGG Ligand
HY-N0284 MedChemExpress
DTXSID3075383 EPA CompTox Dashboard
ESCULT CCDC
5180 Guide to Pharmacology
J5.493C Nikkaji
ZINC000000057908 ZINC
34571 BindingDB
305-01-1 ACToR
PD001534 ProbesDrugs
15120576 PubChem: Thomson Pharma
SCHEMBL24641 SureChEMBL
5281416 PubChem
LSM-6624 LINCS
SM2XD6V944 FDA SRS
HFC PDBe
475047 eMolecules
CB1456020 ChemicalBook
490095 Rhea
HMDB0030819 Human Metabolome Database
1533 Brenda
11109 Brenda
143377 Brenda
88168 Brenda
MTBLC490095 Metabolights
MCULE-4460039316 Mcule
10016210 NMRShiftDB
The data in this table is sourced from UniChem at EBI.