Dataset

6'-Malonyl-3-Glu Medicarpin (NMR); LC-ESI-QTOF; MS2; CE:22 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS001022 contains the MS2 mass spectrum of 6'-Malonyl-3-Glu Medicarpin (NMR) with the InChIkey BQAJKXKYTQTBDK-PCHDOLKHSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C25H26O12/c1-32-11-2-4-13-15-9-33-16-7-12(3-5-14(16)24(15)36-17(13)6-11)35-25-23(31)22(30)21(29)18(37-25)10-34-20(28)8-19(26)27/h2-7,15,18,21-25,29-31H,8-10H2,1H3,(H,26,27)/t15-,18+,21+,22-,23+,24-,25+/m0/s1
SMILES C1(=CC=C2C(=C1)OC[C@@]3([C@]2(OC4=C3C=CC(OC)=C4)[H])[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)COC(CC(=O)O)=O
InChI Key BQAJKXKYTQTBDK-PCHDOLKHSA-N
Molecular Formula C25H26O12
Exact Mass 518.142 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-BS001022
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MetadataPublished 2017-12-01
Related Molecule
  • 3-[[(2R,3S,4S,5R,6S)-6-[[(6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    C16224 KEGG Ligand
    80391 ChEBI
    J2.799.129G Nikkaji
    70070061 NMRShiftDB
    23724665 PubChem
    ZINC000030730387 ZINC
    The data in this table is sourced from UniChem at EBI.