Dataset

3-Glu-3,4',7-trihydroxyisoflavanone (NMR); LC-ESI-QTOF; MS

This MassBank record with Accession MSBNK-BS-BS001197 contains the MS mass spectrum of 3-Glu-3,4',7-trihydroxyisoflavanone (NMR) with the InChIkey BTODFHHNMFOZHK-FEUJFKKFSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H22O10/c22-8-15-16(25)17(26)18(27)20(30-15)31-21(10-1-3-11(23)4-2-10)9-29-14-7-12(24)5-6-13(14)19(21)28/h1-7,15-18,20,22-27H,8-9H2/t15-,16-,17+,18-,20+,21?/m1/s1
SMILES C1(=CC=C2C(=C1)OCC(C2=O)(C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI Key BTODFHHNMFOZHK-FEUJFKKFSA-N
Molecular Formula C21H22O10
Exact Mass 434.121 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-BS001197
Version
Author
Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • 7-hydroxy-3-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    134722322 PubChem
    The data in this table is sourced from UniChem at EBI.