Dataset

Chelerythrine

This MassBank record with Accession MSBNK-RIKEN-PR310598 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(C=C1)C1=C(C3=C(C=C1)C=C1OCOC1=C3)[N+](C)=C2
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-PR310598
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T19:44:33.038187
MetadataModified 2025-02-09T18:33:42.999056
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
25524 BindingDB
J19.428J Nikkaji
HY-N2359 MedChemExpress
ZOXWER CCDC
14851851 PubChem: Thomson Pharma
2703 PubChem
60022788 NMRShiftDB
PD038954 ProbesDrugs
34316-15-9 ACToR
E3B045W6X0 FDA SRS
LSM-1187 LINCS
SCHEMBL288915 SureChEMBL
DB17024 DrugBank
MTBLC78373 Metabolights
70566 Brenda
ZINC000003872044 ZINC
DTXSID20861211 EPA CompTox Dashboard
175554 Brenda
155494 Brenda
9640 Brenda
78373 ChEBI
MCULE-5013851536 Mcule
The data in this table is sourced from UniChem at EBI.