Dataset

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

This MassBank record with Accession MSBNK-RIKEN-PR302433 contains the MS2 mass spectrum of Eriodictyol-7-O-neohesperidoside with the InChIkey OBKKEZLIABHSGY-DOYQYKRZSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,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[C@H](OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
InChI Key OBKKEZLIABHSGY-DOYQYKRZSA-N
Molecular Formula C27H32O15
Exact Mass 596.538 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-PR302433
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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-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    C09805 KEGG Ligand
    HMDB0302534 Human Metabolome Database
    J213.772K Nikkaji
    7502 ChEBI
    HY-N4119 MedChemExpress
    LMPK12140359 LipidMaps
    CHEMBL3609603 ChEMBL
    DTXSID70157530 EPA CompTox Dashboard
    MCULE-4058220272 Mcule
    ZINC000008234301 ZINC
    14764828 PubChem: Thomson Pharma
    13241-32-2 ACToR
    60022478 NMRShiftDB
    PD119965 ProbesDrugs
    529615 eMolecules
    MTBLC7502 Metabolights
    SCHEMBL7203878 SureChEMBL
    114627 PubChem
    The data in this table is sourced from UniChem at EBI.