Dataset

Aspalathin

This MassBank record with Accession MSBNK-BS-BS003543 contains the MS mass spectrum of Aspalathin with the InChIkey VCPUQYKWJRESOC-VJXVFPJBSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H24O11/c22-7-14-17(28)19(30)20(31)21(32-14)16-13(27)6-12(26)15(18(16)29)10(24)4-2-8-1-3-9(23)11(25)5-8/h1,3,5-6,14,17,19-23,25-31H,2,4,7H2/t14-,17-,19+,20-,21+/m1/s1
SMILES C1(=C(C(=C(C(=C1C(C(C(=O)C2=C(C(=C(C(=C2O[H])[H])O[H])C3(C(C(C(C(O3)(C(O[H])([H])[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])[H])O[H])([H])[H])([H])[H])[H])O[H])O[H])[H])[H]
InChI Key VCPUQYKWJRESOC-VJXVFPJBSA-N
Molecular Formula C21H24O11
Exact Mass 452.132 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-BS003543
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:35:24.864245
MetadataModified 2024-01-11T12:35:25.025935
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
J82.055E Nikkaji
79078 ChEBI
CB61553321 ChemicalBook
MTBLC79078 Metabolights
ZINC000095910950 ZINC
60024750 NMRShiftDB
16369335 PubChem: Thomson Pharma
SCHEMBL1933939 SureChEMBL
11282394 PubChem
The data in this table is sourced from UniChem at EBI.