Dataset

Xanthohumol

This MassBank record with Accession MSBNK-BS-BS003121 contains the MS mass spectrum of Xanthohumol with the InChIkey ORXQGKIUCDPEAJ-YRNVUSSQSA-N.

InChI	InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
SMILES	CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)C
InChI Key	ORXQGKIUCDPEAJ-YRNVUSSQSA-N
Molecular Formula	C21H22O5
Exact Mass	354.147 g/mol

Data and Resources

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003121
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:38:12.319017
MetadataModified	2024-01-11T12:38:12.466494
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
85197640	PubChem: Drugs of the Future
CHEMBL253896	ChEMBL
C16417	KEGG Ligand
26757710	eMolecules
639665	PubChem
66331	ChEBI
PD018575	ProbesDrugs
T4467YT1NT	FDA SRS
SCHEMBL143683	SureChEMBL
6754-58-1	ACToR
14876423	PubChem: Thomson Pharma
10020354	NMRShiftDB
J1.438.271B	Nikkaji
FARQOF	CCDC
J17.881K	Nikkaji
50384998	BindingDB
ZINC000005158937	ZINC
LMPK12120294	LipidMaps
LSM-43235	LINCS
MCULE-7307777782	Mcule
XANTHOHUMOL	clinicaltrials
DB15359	DrugBank
HMDB0037479	Human Metabolome Database
DTXSID00893171	EPA CompTox Dashboard
14743	Brenda
CB5128899	ChemicalBook
MTBLC66331	Metabolights
The data in this table is sourced from UniChem at EBI.