Dataset

Aesculetin

This MassBank record with Accession MSBNK-Fiocruz-FIO00080 contains the MS2 mass spectrum of Aesculetin 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	O=C(C=2)Oc(c1)c(C2)cc(O)c(O)1
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-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00080
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:41:06.793686
MetadataModified	2024-01-11T16:41:06.979726
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
305-01-1	ACToR
PD001534	ProbesDrugs
15120576	PubChem: Thomson Pharma
SCHEMBL24641	SureChEMBL
5281416	PubChem
LSM-6624	LINCS
SM2XD6V944	FDA SRS
ESCULT	CCDC
5180	Guide to Pharmacology
MCULE-4460039316	Mcule
10016210	NMRShiftDB
J5.493C	Nikkaji
DTXSID3075383	EPA CompTox Dashboard
ZINC000000057908	ZINC
HY-N0284	MedChemExpress
1533	Brenda
11109	Brenda
88168	Brenda
143377	Brenda
MTBLC490095	Metabolights
34571	BindingDB
CB1456020	ChemicalBook
490095	Rhea
HMDB0030819	Human Metabolome Database
CHEMBL244743	ChEMBL
490095	ChEBI
C09263	KEGG Ligand
HFC	PDBe
475047	eMolecules
The data in this table is sourced from UniChem at EBI.