Dataset

Aesculetin

This MassBank record with Accession MSBNK-Fiocruz-FIO00084 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-FIO00084
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:34:49.554612
MetadataModified	2024-01-11T16:34:49.752439
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

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