Dataset

Orientin; LC-ESI-QQ; MS2

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PM000408 contains the MS2 mass spectrum of Orientin with the InChIkey PLAPMLGJVGLZOV-VPRICQMDSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1
SMILES O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12
InChI Key PLAPMLGJVGLZOV-VPRICQMDSA-N
Molecular Formula C21H20O11
Exact Mass 448.380 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_ReSpect-PM000408
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Maintainer
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MetadataPublished 2006-04-20
Related Molecule
  • 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    28608-75-5 ACToR
    IAX93XCW6C FDA SRS
    PD080413 ProbesDrugs
    60019472 NMRShiftDB
    5281675 PubChem
    32175083 eMolecules
    SCHEMBL25942 SureChEMBL
    ZINC000004098560 ZINC
    MTBLC7781 Metabolights
    CB7710333 ChemicalBook
    C10114 KEGG Ligand
    CHEMBL520866 ChEMBL
    7781 ChEBI
    LMPK12110470 LipidMaps
    HY-N0405 MedChemExpress
    232573 Brenda
    USE PDBe
    DTXSID60182790 EPA CompTox Dashboard
    J17.734B Nikkaji
    84982 BindingDB
    The data in this table is sourced from UniChem at EBI.