Dataset

Esculetin

This MassBank record with Accession MSBNK-Washington_State_Univ-BML01641 contains the MS2 mass spectrum of Esculetin with the InChIkey ILEDWLMCKZNDJK-UHFFFAOYSA-N.

Chemical Info

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	178.027 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML01641
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:23:04.322469
MetadataModified	2025-02-09T20:00:57.781548
MetadataPublished	2016-01-19

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.