Dataset

Meleagrin

This MassBank record with Accession MSBNK-AAFC-AC000190 contains the MS2 mass spectrum of Meleagrin with the InChIkey JTJJJLSLKZFEPJ-ZAYCRUKZSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t22-,23-/m0/s1
SMILES C=CC(C)(C)[C@]12C=C(C(=O)N3/C(=C/c4cnc[nH]4)/C(=N[C@@]23N(c2ccccc12)OC)O)O
InChI Key JTJJJLSLKZFEPJ-ZAYCRUKZSA-N
Molecular Formula C23H23N5O4
Exact Mass 433.175 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-AAFC-AC000190
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:21:51.538167
MetadataModified 2024-01-11T09:21:51.688183
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
ZINC000100152645 ZINC
5780K492K3 FDA SRS
J175.434C Nikkaji
9Z1 PDBe
DTXSID80891812 EPA CompTox Dashboard
70013044 NMRShiftDB
CHEMBL4746496 ChEMBL
23728435 PubChem
CB7816480 ChemicalBook
HY-N6797 MedChemExpress
OHOVAL CCDC
The data in this table is sourced from UniChem at EBI.