Dataset

Nevadensin

This MassBank record with Accession MSBNK-BS-BS003639 contains the MS2 mass spectrum of Nevadensin with the InChIkey KRFBMPVGAYGGJE-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/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)OC([H])([H])[H])O[H])OC([H])([H])[H])O[H])[H])[H])[H])([H])([H])[H]
InChI Key KRFBMPVGAYGGJE-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-BS003639
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:35:40.155344
MetadataModified 2024-01-11T12:35:40.320950
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
160921 PubChem
60025333 NMRShiftDB
14977067 PubChem: Thomson Pharma
10176-66-6 ACToR
SCHEMBL2178589 SureChEMBL
PD056580 ProbesDrugs
J94.491B Nikkaji
HMDB0255572 Human Metabolome Database
ZINC000000898952 ZINC
84985 BindingDB
CB61376759 ChemicalBook
LMPK12111442 LipidMaps
7545 ChEBI
MCULE-7781663184 Mcule
DTXSID40144174 EPA CompTox Dashboard
HY-N1377 MedChemExpress
CB5254480 ChemicalBook
MTBLC7545 Metabolights
12012728 PubChem: Drugs of the Future
CHEMBL312073 ChEMBL
C10111 KEGG Ligand
5756746 eMolecules
The data in this table is sourced from UniChem at EBI.