Dataset

Kaempferol-7-O-neohesperidoside; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR301910 contains the MS2 mass spectrum of Kaempferol-7-O-neohesperidoside with the InChIkey ZEJXENDZTYVXDP-CSJHBIPPSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1
SMILES C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
InChI Key ZEJXENDZTYVXDP-CSJHBIPPSA-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-PR301910
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Author
Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MCULE-4216405029 Mcule
    ZINC000067902873 ZINC
    29909747 eMolecules
    35875951 eMolecules
    60029633 NMRShiftDB
    PD150479 ProbesDrugs
    31921-42-3 ACToR
    17353-03-6 ACToR
    16555183 PubChem: Thomson Pharma
    5483905 PubChem
    LMPK12111871 LipidMaps
    HMDB0304563 Human Metabolome Database
    J287.018E Nikkaji
    The data in this table is sourced from UniChem at EBI.