Dataset

Kynurenic acid

This MassBank record with Accession MSBNK-Fiocruz-FIO00644 contains the MS2 mass spectrum of Kynurenic acid with the InChIkey HCZHHEIFKROPDY-UHFFFAOYSA-N.

Chemical Info

molecular Image
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

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00644
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:35:12.682318
MetadataModified 2024-01-11T16:35:12.863716
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.