Dataset

Scutellarein-7-glucuronide; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003571 contains the MS2 mass spectrum of Scutellarein-7-glucuronide with the InChIkey DJSISFGPUUYILV-ZFORQUDYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1
SMILES C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O
InChI Key DJSISFGPUUYILV-ZFORQUDYSA-N
Molecular Formula C21H18O12
Exact Mass 462.080 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-BS-BS003571
Version
Author
Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • (2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    61278 ChEBI
    CHEMBL487805 ChEMBL
    HY-N0751 MedChemExpress
    J94.485H Nikkaji
    50242284 BindingDB
    192193 Brenda
    SCHEMBL4211849 SureChEMBL
    ZINC000021992916 ZINC
    CB9117918 ChemicalBook
    157331 Brenda
    116122-36-2 ACToR
    1329-06-2 ACToR
    16IGP0ML9A FDA SRS
    PD063606 ProbesDrugs
    LMPK12111110 LipidMaps
    60024910 NMRShiftDB
    185617 PubChem
    14907089 PubChem: Thomson Pharma
    15130794 PubChem: Thomson Pharma
    36772323 eMolecules
    The data in this table is sourced from UniChem at EBI.