Dataset

Apigenin-7-neohesperidoside (Rhoifolin); LC-ESI-QTOF; MS

This MassBank record with Accession MSBNK-BS-BS003718 contains the MS mass spectrum of Apigenin-7-neohesperidoside (Rhoifolin) with the InChIkey RPMNUQRUHXIGHK-PYXJVEIZSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
SMILES C([C@@]1([H])[C@@]([H])([C@]([H])([C@]([H])([C@@]([H])(O1)O[C@]2([H])[C@]([H])([C@@]([H])([C@]([H])(O[C@@]2([H])OC3=C(C(=C4C(=C3[H])OC(=C(C4=O)[H])C5=C(C(=C(C(=C5[H])[H])O[H])[H])[H])O[H])[H])C(O[H])([H])[H])O[H])O[H])O[H])O[H])O[H])([H])([H])[H]
InChI Key RPMNUQRUHXIGHK-PYXJVEIZSA-N
Molecular Formula C27H30O14
Exact Mass 578.164 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-BS003718
Version
Author
Maintainer
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MetadataPublished 2017-12-01
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-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:31227 chebi
    LMPK12110356 lipidmaps
    CHEMBL395990 chembl
    118911 surechembl
    29429804 surechembl
    5282150 pubchem
    K86F9AKS2A fdasrs
    PD000752 probes_and_drugs
    227779 brenda
    239908 brenda
    276631 brenda
    HMDB0303149 hmdb
    Molport-001-742-281 molport
    50587668 bindingdb
    The data in this table is sourced from UniChem at EBI.