Dataset

Chelerythrine

This MassBank record with Accession MSBNK-RIKEN-PR301716 contains the MS2 mass spectrum of Chelerythrine with the InChIkey LLEJIEBFSOEYIV-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1
SMILES COC1=C(OC)C2=C[N+](C)=C3C4=CC5=C(OCO5)C=C4C=CC3=C2C=C1
InChI Key LLEJIEBFSOEYIV-UHFFFAOYSA-N
Molecular Formula [C21H18NO4]+
Exact Mass 348.378 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR301716
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:40:15.852487
MetadataModified 2024-01-11T20:40:16.047406
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL13045 ChEMBL
CTI PDBe
C12227 KEGG Ligand
5953 Guide to Pharmacology
78373 ChEBI
HY-N2359 MedChemExpress
J19.428J Nikkaji
25524 BindingDB
ZOXWER CCDC
ZINC000003872044 ZINC
MCULE-5013851536 Mcule
2703 PubChem
60022788 NMRShiftDB
PD038954 ProbesDrugs
DB17024 DrugBank
E3B045W6X0 FDA SRS
LSM-1187 LINCS
SCHEMBL288915 SureChEMBL
34316-15-9 ACToR
155494 Brenda
175554 Brenda
MTBLC78373 Metabolights
70566 Brenda
9640 Brenda
DTXSID20861211 EPA CompTox Dashboard
14851851 PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.