Dataset

Humulone

This MassBank record with Accession MSBNK-BS-BS003094 contains the MS 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-BS003094
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:33:44.166691
MetadataModified 2024-01-11T12:33:44.326918
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
5769 ChEBI
442911 PubChem
15941240 PubChem: Thomson Pharma
26472-41-3 ACToR
23510-81-8 ACToR
60023822 NMRShiftDB
PD127787 ProbesDrugs
J122.043H Nikkaji
SCHEMBL144835 SureChEMBL
50177000 BindingDB
CB3497674 ChemicalBook
C10695 KEGG Ligand
ZINC000100071914 ZINC
CHEMBL3814665 ChEMBL
MTBLC5769 Metabolights
The data in this table is sourced from UniChem at EBI.