Dataset

Seneciphylline

This MassBank record with Accession MSBNK-Fiocruz-FIO00244 contains the MS2 mass spectrum of Seneciphylline with the InChIkey FCEVNJIUIMLVML-QPSVUOIXSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1
SMILES CC=C(C3)C(=O)O[C@H](C1)[C@@]([H])(C(COC(=O)[C@](C)(O)C(=C)3)=2)N(CC2)C1
InChI Key FCEVNJIUIMLVML-QPSVUOIXSA-N
Molecular Formula C18H23NO5
Exact Mass 333.158 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-FIO00244
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:37:37.068940
MetadataModified 2024-01-11T16:37:37.263196
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL523911 ChEMBL
C10391 KEGG Ligand
1936001 eMolecules
5281750 PubChem
60068827 NMRShiftDB
15397292 PubChem: Thomson Pharma
0ZYZ9L5454 FDA SRS
480-81-9 ACToR
PD053434 ProbesDrugs
SCHEMBL177867 SureChEMBL
MTBLC9108 Metabolights
ZINC000095627757 ZINC
50480273 BindingDB
CB0103055 ChemicalBook
DTXSID8026016 EPA CompTox Dashboard
9108 ChEBI
LSM-42953 LINCS
HY-N1282 MedChemExpress
The data in this table is sourced from UniChem at EBI.