Dataset

Orientin; LC-ESI-QTOF; MS2; [M-H]-; CE: 40eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00706 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 OC[C@H]([C@@H](O)4)O[C@H]([C@H](O)[C@@H](O)4)c(c(O)3)c(O1)c(c(O)c3)C(=O)C=C(c(c2)cc(O)c(O)c2)1
InChI Key PLAPMLGJVGLZOV-VPRICQMDSA-N
Molecular Formula C21H20O11
Exact Mass 448.101 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-Fiocruz-FIO00706
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
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    • 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.