Dataset

Humulone

This MassBank record with Accession MSBNK-BS-BS003095 contains the MS2 mass spectrum of Humulone with the InChIkey VMSLCPKYRPDHLN-OAQYLSRUSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/t21-/m1/s1
SMILES CC(C)CC(=O)C1=C(C(=C([C@@](C1=O)(CC=C(C)C)O)O)CC=C(C)C)O
InChI Key VMSLCPKYRPDHLN-OAQYLSRUSA-N
Molecular Formula C21H30O5
Exact Mass 362.209 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-BS003095
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:40:38.483159
MetadataModified 2025-02-09T08:50:33.913963
MetadataPublished 2017-12-01
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
MTBLC5769 Metabolights
ZINC000100071914 ZINC
CHEMBL3814665 ChEMBL
SCHEMBL144835 SureChEMBL
442911 PubChem
15941240 PubChem: Thomson Pharma
26472-41-3 ACToR
23510-81-8 ACToR
60023822 NMRShiftDB
PD127787 ProbesDrugs
5769 ChEBI
J122.043H Nikkaji
50177000 BindingDB
CB3497674 ChemicalBook
C10695 KEGG Ligand
The data in this table is sourced from UniChem at EBI.