Dataset

Amygdalin; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR300705 contains the MS2 mass spectrum of Amygdalin with the InChIkey XUCIJNAGGSZNQT-JHSLDZJXSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1
SMILES OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)C3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key XUCIJNAGGSZNQT-JHSLDZJXSA-N
Molecular Formula C20H27NO11
Exact Mass 457.432 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-PR300705
Version
Author
Maintainer
Language
MetadataPublished 2019-03-28
Related Molecule
  • (2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL461727 ChEMBL
    17019 ChEBI
    AMYGDALIN rxnorm
    40265325 NMRShiftDB
    HY-N0190 MedChemExpress
    J21.549J Nikkaji
    AFOYIG CCDC
    MTBLC17019 Metabolights
    7072 Brenda
    17019 Rhea
    DTXSID00897159 EPA CompTox Dashboard
    47681 Brenda
    ZINC000008214484 ZINC
    2397 Brenda
    SCHEMBL131406 SureChEMBL
    MCULE-7746424275 Mcule
    PD021638 ProbesDrugs
    656516 PubChem
    Amygdalin Selleck
    214UUQ9N0H FDA SRS
    16943287 PubChem: Thomson Pharma
    14857984 PubChem: Thomson Pharma
    29548956 eMolecules
    30485391 eMolecules
    The data in this table is sourced from UniChem at EBI.