Dataset

Eupatilin

This MassBank record with Accession MSBNK-BS-BS003601 contains the MS2 mass spectrum of Eupatilin with the InChIkey DRRWBCNQOKKKOL-UHFFFAOYSA-N.

InChI	InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3
SMILES	C(OC1=C(C(=C(C(=C1[H])[H])C2=C(C(=O)C3=C(C(=C(C(=C3O2)[H])O[H])OC([H])([H])[H])O[H])[H])[H])OC([H])([H])[H])([H])([H])[H]
InChI Key	DRRWBCNQOKKKOL-UHFFFAOYSA-N
Molecular Formula	C18H16O7
Exact Mass	344.090 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-BS003601
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:34:26.734342
MetadataModified	2024-01-11T12:34:26.908800
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
HY-N0783	MedChemExpress
DTXSID30176904	EPA CompTox Dashboard
WEHGOG	CCDC
LMPK12111228	LipidMaps
J16.781I	Nikkaji
50060926	BindingDB
CHEMBL312750	ChEMBL
C10040	KEGG Ligand
5273755	PubChem
4932	ChEBI
36254356	eMolecules
50011	Brenda
HMDB0029469	Human Metabolome Database
CB51326292	ChemicalBook
ZINC000006018691	ZINC
MTBLC4932	Metabolights
151819	Brenda
EUPATILIN	clinicaltrials
SCHEMBL1033509	SureChEMBL
15348667	PubChem: Thomson Pharma
22368-21-4	ACToR
4D58O05490	FDA SRS
DB16885	DrugBank
PD017172	ProbesDrugs
60020358	NMRShiftDB
The data in this table is sourced from UniChem at EBI.