Dataset

Lupulone

This MassBank record with Accession MSBNK-BS-BS003135 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-BS003135
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:33:06.789041
MetadataModified 2024-01-11T12:33:06.955950
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
15254531 PubChem: Thomson Pharma
SCHEMBL2431439 SureChEMBL
468-28-0 ACToR
60081338 NMRShiftDB
PD069520 ProbesDrugs
B7425USG94 FDA SRS
J5.920J Nikkaji
ZINC000100050208 ZINC
DTXSID00875553 EPA CompTox Dashboard
CB8136556 ChemicalBook
C10706 KEGG Ligand
CHEMBL480267 ChEMBL
533542 eMolecules
The data in this table is sourced from UniChem at EBI.