Dataset

Eupatilin

This MassBank record with Accession MSBNK-BS-BS003602 contains the MS2 mass spectrum of Eupatilin with the InChIkey DRRWBCNQOKKKOL-UHFFFAOYSA-N.

Chemical Info

molecular Image
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

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-BS003602
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:33:49.180335
MetadataModified 2024-01-11T12:33:49.349811
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL312750 ChEMBL
C10040 KEGG Ligand
36254356 eMolecules
DTXSID30176904 EPA CompTox Dashboard
HY-N0783 MedChemExpress
ZINC000006018691 ZINC
50060926 BindingDB
LMPK12111228 LipidMaps
50011 Brenda
HMDB0029469 Human Metabolome Database
151819 Brenda
MTBLC4932 Metabolights
CB51326292 ChemicalBook
WEHGOG CCDC
5273755 PubChem
4932 ChEBI
J16.781I Nikkaji
60020358 NMRShiftDB
PD017172 ProbesDrugs
EUPATILIN clinicaltrials
SCHEMBL1033509 SureChEMBL
4D58O05490 FDA SRS
22368-21-4 ACToR
15348667 PubChem: Thomson Pharma
DB16885 DrugBank
The data in this table is sourced from UniChem at EBI.