Dataset

isosakuranetin-7-O-neohesperidoside

This MassBank record with Accession MSBNK-RIKEN-PR302118 contains the MS2 mass spectrum of isosakuranetin-7-O-neohesperidoside with the InChIkey NLAWPKPYBMEWIR-SKYQDXIQSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C28H34O14/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/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
SMILES COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
InChI Key NLAWPKPYBMEWIR-SKYQDXIQSA-N
Molecular Formula C28H34O14
Exact Mass 594.566 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-PR302118
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Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • (2S)-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)-2,3-dihydrochromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J241.355H Nikkaji
    8MUY4P95B4 FDA SRS
    HY-N2258 MedChemExpress
    LMPK12140333 LipidMaps
    C09830 KEGG Ligand
    CHEMBL451050 ChEMBL
    66773 ChEBI
    442456 PubChem
    60022483 NMRShiftDB
    14941-08-3 ACToR
    PD088115 ProbesDrugs
    MTBLC66773 Metabolights
    ZINC000008234320 ZINC
    SCHEMBL123069 SureChEMBL
    The data in this table is sourced from UniChem at EBI.