Dataset

Kynurenate

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_P100405_FB57 contains the MS2 mass spectrum of Kynurenate with the InChIkey HCZHHEIFKROPDY-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
SMILES	OC(=O)C1=CC(=O)C2=CC=CC=C2N1
InChI Key	HCZHHEIFKROPDY-UHFFFAOYSA-N
Molecular Formula	C10H7NO3
Exact Mass	189.043 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_P100405_FB57
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:38:55.499731
MetadataModified	2025-02-08T18:50:53.251693
MetadataPublished	2021-12-07

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
PD001631	ProbesDrugs
KYA	PDBe
H030S2S85J	FDA SRS
LSM-24962	LINCS
15091858	PubChem: Thomson Pharma
492-27-3	ACToR
15364517	PubChem: Thomson Pharma
13593-94-7	ACToR
2867735	eMolecules
524689	eMolecules
MTBLC18344	Metabolights
51392	Brenda
1323	Brenda
DB11937	DrugBank
HMDB0000715	Human Metabolome Database
ZINC000008584773	ZINC
MCULE-4310803796	Mcule
20179948	NMRShiftDB
3845	PubChem
SCHEMBL22979	SureChEMBL
22395914	PubChem: Drugs of the Future
C01717	KEGG Ligand
CHEMBL299155	ChEMBL
18344	ChEBI
2918	Guide to Pharmacology
HY-100806	MedChemExpress
4824	Brenda
81975	BindingDB
J6.059C	Nikkaji
FOHTOO	CCDC
DTXSID8075417	EPA CompTox Dashboard
CB1721957	ChemicalBook
50233945	BindingDB
J377.339F	Nikkaji
The data in this table is sourced from UniChem at EBI.