Dataset

Kaempferol-3-O-glucoside-6''-p-coumaroyl; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR302879 contains the MS2 mass spectrum of Kaempferol-3-O-glucoside-6''-p-coumaroyl with the InChIkey DVGGLGXQSFURLP-VWMSDXGPSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1
SMILES O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O
InChI Key DVGGLGXQSFURLP-VWMSDXGPSA-N
Molecular Formula C30H26O13
Exact Mass 594.525 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-RIKEN-PR302879
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MetadataPublished 2019-03-28
Related Molecule
  • [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    C17140 KEGG Ligand
    CHEMBL266564 ChEMBL
    TILIROSIDE rxnorm
    HY-N2443 MedChemExpress
    J415.720F Nikkaji
    MCULE-6075035042 Mcule
    J15.510A Nikkaji
    80944 ChEBI
    ZINC000017654711 ZINC
    CB9169225 ChemicalBook
    37678 Brenda
    143461 Brenda
    MTBLC80944 Metabolights
    5320686 PubChem
    60024913 NMRShiftDB
    PD082091 ProbesDrugs
    LMPK12111791 LipidMaps
    15359958 PubChem: Thomson Pharma
    20316-62-5 ACToR
    SCHEMBL23597 SureChEMBL
    14862615 PubChem: Thomson Pharma
    15M04TXR9M FDA SRS
    The data in this table is sourced from UniChem at EBI.