Dataset

Kaempferol-3-O-glucoside-3''-rhamnoside; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR302998 contains the MS2 mass spectrum of Kaempferol-3-O-glucoside-3''-rhamnoside with the InChIkey YFPYXTNSQOUHPS-NIILUQFKSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C27H30O15/c1-9-17(32)20(35)21(36)26(38-9)41-24-18(33)15(8-28)40-27(22(24)37)42-25-19(34)16-13(31)6-12(30)7-14(16)39-23(25)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,24,26-33,35-37H,8H2,1H3/t9-,15+,17-,18+,20+,21+,22+,24-,26-,27-/m0/s1
SMILES C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI Key YFPYXTNSQOUHPS-NIILUQFKSA-N
Molecular Formula C27H30O15
Exact Mass 594.522 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-PR302998
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MetadataPublished 2019-03-28
Related Molecule
  • 3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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
    MCULE-9726708592 Mcule
    J971.927J Nikkaji
    139411 ChEBI
    ZINC000067911422 ZINC
    70067437 NMRShiftDB
    LMPK12111733 LipidMaps
    23815431 PubChem
    25722015 eMolecules
    The data in this table is sourced from UniChem at EBI.