Dataset

Ideain chloride, 3-(Galactosyloxy)-3',4',5,7-tetrahydroxyflavylium, cyanidin-3-O-galactoside, (2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, Cynd-3-Gal; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PT108350 contains the MS2 mass spectrum of Ideain chloride, 3-(Galactosyloxy)-3',4',5,7-tetrahydroxyflavylium, cyanidin-3-O-galactoside, (2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, Cynd-3-Gal with the InChIkey RKWHWFONKJEUEF-UHFFFAOYSA-O.

Chemical Information

molecular Image
InChI InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1
SMILES C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
InChI Key RKWHWFONKJEUEF-UHFFFAOYSA-O
Molecular Formula [C21H21O11]+
Exact Mass 449.388 g/mol

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_ReSpect-PT108350
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MetadataPublished 2008-07-28
Related Molecule
  • 2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL9234361 SureChEMBL
    PD007619 ProbesDrugs
    60024017 NMRShiftDB
    4481259 PubChem
    175592 ChEBI
    The data in this table is sourced from UniChem at EBI.