Dataset

Piperlongumine

This MassBank record with Accession MSBNK-RIKEN-PR301614 contains the MS2 mass spectrum of Piperlongumine with the InChIkey VABYUUZNAVQNPG-BQYQJAHWSA-N.

Chemical Info

InChI	InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+
SMILES	COC1=CC(\C=C\C(=O)N2CCC=CC2=O)=CC(OC)=C1OC
InChI Key	VABYUUZNAVQNPG-BQYQJAHWSA-N
Molecular Formula	C17H19NO5
Exact Mass	317.341 g/mol

Data and Resources

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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-PR301614
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T19:28:28.125382
MetadataModified	2025-02-09T18:22:40.976994
MetadataPublished	2019-03-28
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
SGD66V4SVJ	FDA SRS
88429	Brenda
171815	Brenda
HMDB0030341	Human Metabolome Database
CB7246450	ChemicalBook
ZINC000000899053	ZINC
593850	eMolecules
SCHEMBL173092	SureChEMBL
60145930	NMRShiftDB
PD000606	ProbesDrugs
20069-09-4	ACToR
637858	PubChem
C10166	KEGG Ligand
CHEMBL465843	ChEMBL
J14.252B	Nikkaji
LSM-42914	LINCS
J1.741.941B	Nikkaji
CELVOE	CCDC
LQ4	PDBe
HY-N2329	MedChemExpress
50462013	BindingDB
8241	ChEBI
15049268	PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.