Dataset

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

This MassBank record with Accession MSBNK-RIKEN-PR306411 contains the MS2 mass spectrum of Acacetin-7-O-neohesperidoside with the InChIkey MLWDGPFGTFOLRJ-CUVHLRMHSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C28H32O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-30,32-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O
InChI Key MLWDGPFGTFOLRJ-CUVHLRMHSA-N
Molecular Formula C28H32O14
Exact Mass 592.179 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-PR306411
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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-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    60046142 NMRShiftDB
    LMPK12110450 LipidMaps
    5317385 PubChem
    ZINC000085506235 ZINC
    CB7713662 ChemicalBook
    J702.438J Nikkaji
    SCHEMBL4649125 SureChEMBL
    The data in this table is sourced from UniChem at EBI.