Dataset

epsilon-Viniferin; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR304254 contains the MS2 mass spectrum of epsilon-Viniferin with the InChIkey FQWLMRXWKZGLFI-YVYUXZJTSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m1/s1
SMILES OC1=CC=C(\C=C\C2=CC(O)=CC3=C2[C@H]([C@@H](O3)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1
InChI Key FQWLMRXWKZGLFI-YVYUXZJTSA-N
Molecular Formula C28H22O6
Exact Mass 454.478 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-RIKEN-PR304254
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MetadataPublished 2019-03-28
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    C10289 KEGG Ligand
    CHEMBL1224875 ChEMBL
    HY-N3841 MedChemExpress
    0K8Z2K6Y7O FDA SRS
    50531887 BindingDB
    J957.611H Nikkaji
    CB91337184 ChemicalBook
    J3.428.532B Nikkaji
    85284913 PubChem: Thomson Pharma
    60027416 NMRShiftDB
    PD124705 ProbesDrugs
    62218-08-0 ACToR
    ZINC000004098643 ZINC
    MTBLC10556 Metabolights
    5281728 PubChem
    SCHEMBL3041632 SureChEMBL
    10556 ChEBI
    The data in this table is sourced from UniChem at EBI.