Dataset

7-GlcA tricin (NMR); LC-ESI-QTOF; MS

This MassBank record with Accession MSBNK-BS-BS001221 contains the MS mass spectrum of 7-GlcA tricin (NMR) with the InChIkey HJWFFBNADKDQPV-KHYDEXNFSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C23H22O13/c1-32-14-3-8(4-15(33-2)17(14)26)12-7-11(25)16-10(24)5-9(6-13(16)35-12)34-23-20(29)18(27)19(28)21(36-23)22(30)31/h3-7,18-21,23-24,26-29H,1-2H3,(H,30,31)/t18-,19-,20+,21-,23+/m0/s1
SMILES C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C(=C3)OC)O)OC)O)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(O)=O
InChI Key HJWFFBNADKDQPV-KHYDEXNFSA-N
Molecular Formula C23H22O13
Exact Mass 506.106 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-BS001221
Version
Author
Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CB62614209 ChemicalBook
    ZINC000059735553 ZINC
    HY-111812 MedChemExpress
    101939793 PubChem
    LMPK12110864 LipidMaps
    J94.460B Nikkaji
    60065666 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.