Dataset

Kaempferol-3-O-galactoside-6''-rhamnoside-3'''-rha; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR303118 contains the MS2 mass spectrum of Kaempferol-3-O-galactoside-6''-rhamnoside-3'''-rha with the InChIkey UYVBMGULWGRDQT-KABOUGNXSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C33H40O19/c1-10-19(37)23(41)25(43)32(48-10)51-29-20(38)11(2)47-31(27(29)45)46-9-17-21(39)24(42)26(44)33(50-17)52-30-22(40)18-15(36)7-14(35)8-16(18)49-28(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,29,31-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1
SMILES C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](OC[C@H]3O[C@@H](OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI Key UYVBMGULWGRDQT-KABOUGNXSA-N
Molecular Formula C33H40O19
Exact Mass 740.664 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-PR303118
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Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • 3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    25719213 eMolecules
    23815364 PubChem
    LMPK12111675 LipidMaps
    60027151 NMRShiftDB
    HMDB0304568 Human Metabolome Database
    MCULE-6490484918 Mcule
    J562.737K Nikkaji
    The data in this table is sourced from UniChem at EBI.