Dataset

Hesperidin; LC-ESI-QTOF; MS; POSITIVE

This MassBank record with Accession MSBNK-Washington_State_Univ-BML81385 contains the MS mass spectrum of Hesperidin with the InChIkey QUQPHWDTPGMPEX-QJBIFVCTSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O
InChI Key QUQPHWDTPGMPEX-QJBIFVCTSA-N
Molecular Formula C28H34O15
Exact Mass 610.190 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML81385
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MetadataPublished 2016-01-19
Related Molecule
  • (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL449317 ChEMBL
    28775 ChEBI
    C09755 KEGG Ligand
    HESPERIDIN DailyMed
    HESPERIDIN rxnorm
    HESPERIDIN clinicaltrials
    HY-15337 MedChemExpress
    DTXSID9044328 EPA CompTox Dashboard
    J4.480F Nikkaji
    61776 BindingDB
    LMPK12140451 LipidMaps
    60004390 NMRShiftDB
    10621 PubChem
    PD013341 ProbesDrugs
    E750O06Y6O FDA SRS
    16371849 PubChem: Thomson Pharma
    106904-63-6 ACToR
    Hesperidin Selleck
    14765138 PubChem: Thomson Pharma
    LSM-2858 LINCS
    30069634 eMolecules
    711497 eMolecules
    2513 Brenda
    DB04703 DrugBank
    28775 Rhea
    CB3234127 ChemicalBook
    hesperidin DailyMed
    ZINC000008143568 ZINC
    89282 Brenda
    SCHEMBL94586 SureChEMBL
    MCULE-4801748188 Mcule
    The data in this table is sourced from UniChem at EBI.