Dataset

Chelidonine

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00606 contains the MS2 mass spectrum of Chelidonine with the InChIkey GHKISGDRQRSCII-ZOCIIQOWSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1
SMILES CN1CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6
InChI Key GHKISGDRQRSCII-ZOCIIQOWSA-N
Molecular Formula C20H19NO5
Exact Mass 353.126 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML00606
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:15:07.654990
MetadataModified 2025-02-09T20:04:11.090531
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
16807750 PubChem: Thomson Pharma
14876357 PubChem: Thomson Pharma
197810 PubChem
60026149 NMRShiftDB
476-32-4 ACToR
8K7EK8446J FDA SRS
LSM-2715 LINCS
SCHEMBL563820 SureChEMBL
PD078837 ProbesDrugs
1935779 eMolecules
MTBLC31389 Metabolights
174640 Brenda
DTXSID10878474 EPA CompTox Dashboard
CB8347796 ChemicalBook
ZINC000030727894 ZINC
50480259 BindingDB
CB4502931 ChemicalBook
HY-N2369 MedChemExpress
VIGFEW CCDC
MCULE-9582795993 Mcule
J5.974I Nikkaji
4UDG3LY0GT FDA SRS
CHEMBL496867 ChEMBL
31389 ChEBI
C12242 KEGG Ligand
The data in this table is sourced from UniChem at EBI.