Dataset

Kaempferol-3-O-rhamnoside-7-O-rhamnoside; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR306142 contains the MS2 mass spectrum of Kaempferol-3-O-rhamnoside-7-O-rhamnoside with the InChIkey PUPKKEQDLNREIM-QNSQPKOQSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1
SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O
InChI Key PUPKKEQDLNREIM-QNSQPKOQSA-N
Molecular Formula C27H30O14
Exact Mass 578.164 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-PR306142
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Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J94.496C Nikkaji
    10469492 eMolecules
    HY-N0628 MedChemExpress
    MCULE-1484262911 Mcule
    50331856 BindingDB
    DTXSID90197458 EPA CompTox Dashboard
    12015835 PubChem: Drugs of the Future
    CHEMBL251766 ChEMBL
    C16981 KEGG Ligand
    5486199 PubChem
    60022298 NMRShiftDB
    PD019285 ProbesDrugs
    16782650 PubChem: Thomson Pharma
    VPV01U3R59 FDA SRS
    SCHEMBL571402 SureChEMBL
    482-38-2 ACToR
    LMPK12111865 LipidMaps
    MTBLC133236 Metabolights
    HMDB0037438 Human Metabolome Database
    ZINC000004216676 ZINC
    MTBLC68883 Metabolights
    68883 ChEBI
    The data in this table is sourced from UniChem at EBI.