Dataset

Okanin-4'-O-glucoside; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR302416 contains the MS2 mass spectrum of Okanin-4'-O-glucoside with the InChIkey XGEYXJDOVMEJNG-HTFDPZBKSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1
SMILES OC[C@H]1O[C@@H](OC2=C(O)C(O)=C(C=C2)C(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key XGEYXJDOVMEJNG-HTFDPZBKSA-N
Molecular Formula C21H22O11
Exact Mass 450.396 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-PR302416
Version
Author
Maintainer
Language
MetadataPublished 2019-03-28
Related Molecule
  • (E)-3-(3,4-dihydroxyphenyl)-1-[2,3-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    6441269 PubChem
    60047220 NMRShiftDB
    15256549 PubChem: Thomson Pharma
    179868 ChEBI
    535-96-6 ACToR
    PD151249 ProbesDrugs
    J3.585.377D Nikkaji
    ZINC000013827660 ZINC
    SCHEMBL620953 SureChEMBL
    CHEMBL490510 ChEMBL
    CB4330620 ChemicalBook
    HY-N7676 MedChemExpress
    227778 Brenda
    50250286 BindingDB
    J107.415F Nikkaji
    The data in this table is sourced from UniChem at EBI.