Dataset

Kynurenic acid

This MassBank record with Accession MSBNK-Fiocruz-FIO00647 contains the MS2 mass spectrum of Kynurenic acid 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)c(c1)nc(c2)c(ccc2)c(O)1
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-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00647
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:34:54.456399
MetadataModified	2024-01-11T16:34:54.637554
MetadataPublished	2016-01-19

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
CB1721957	ChemicalBook
J377.339F	Nikkaji
50233945	BindingDB
HMDB0000715	Human Metabolome Database
1323	Brenda
51392	Brenda
DB11937	DrugBank
MTBLC18344	Metabolights
2867735	eMolecules
524689	eMolecules
20179948	NMRShiftDB
3845	PubChem
MCULE-4310803796	Mcule
SCHEMBL22979	SureChEMBL
CHEMBL299155	ChEMBL
C01717	KEGG Ligand
22395914	PubChem: Drugs of the Future
2918	Guide to Pharmacology
18344	ChEBI
HY-100806	MedChemExpress
4824	Brenda
DTXSID8075417	EPA CompTox Dashboard
81975	BindingDB
J6.059C	Nikkaji
FOHTOO	CCDC
ZINC000008584773	ZINC
The data in this table is sourced from UniChem at EBI.