Dataset

Lupulone

This MassBank record with Accession MSBNK-BS-BS003131 contains the MS2 mass spectrum of Lupulone with the InChIkey WPVSVIXDXMNGGN-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28,30H,10,13-15H2,1-8H3
SMILES CC(C)CC(=O)C1=C(C(C(=O)C(=C1O)CC=C(C)C)(CC=C(C)C)CC=C(C)C)O
InChI Key WPVSVIXDXMNGGN-UHFFFAOYSA-N
Molecular Formula C26H38O4
Exact Mass 414.277 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-BS-BS003131
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:34:06.803101
MetadataModified 2024-01-11T12:34:07.052424
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C10706 KEGG Ligand
CHEMBL480267 ChEMBL
533542 eMolecules
60081338 NMRShiftDB
PD069520 ProbesDrugs
15254531 PubChem: Thomson Pharma
468-28-0 ACToR
SCHEMBL2431439 SureChEMBL
B7425USG94 FDA SRS
ZINC000100050208 ZINC
DTXSID00875553 EPA CompTox Dashboard
CB8136556 ChemicalBook
MolPort-003-939-961 MolPort
J5.920J Nikkaji
The data in this table is sourced from UniChem at EBI.