Dataset

18-Beta-glycyrrhetinic acid; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003180 contains the MS2 mass spectrum of 18-Beta-glycyrrhetinic acid with the InChIkey MPDGHEJMBKOTSU-YKLVYJNSSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1
SMILES C([C@]12C(C([C@@](C([C@@]1([H])C3=C(C(=O)C4([C@]5(C(C([C@@]([H])(C([C@]5([H])C(C([C@]4([C@@]3(C(C2([H])[H])([H])[H])C([H])([H])[H])C([H])([H])[H])([H])[H])([H])[H])(C([H])([H])[H])C([H])([H])[H])O[H])([H])[H])([H])[H])C([H])([H])[H])[H])[H])([H])[H])(C([H])([H])[H])C(=O)O[H])([H])[H])([H])[H])([H])([H])[H]
InChI Key MPDGHEJMBKOTSU-YKLVYJNSSA-N
Molecular Formula C30H46O4
Exact Mass 470.340 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-BS003180
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MetadataPublished 2017-12-01
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB13089 drugbank
    CHEBI:30853 chebi
    LMPR0106150014 lipidmaps
    CBW rcsb_pdb
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    18540 surechembl
    10114 pubchem
    P540XA09DR fdasrs
    CBW pdbe
    PD014316 probes_and_drugs
    FULJIG CCDC
    11971 brenda
    1975 brenda
    20746 brenda
    48866 brenda
    74601 brenda
    DTXSID9020669 comptox
    NCT00759525 clinicaltrials
    NCT05570110 clinicaltrials
    FDB020713 foodb
    Molport-002-507-130 molport
    3178 drugcentral
    50233538 bindingdb
    The data in this table is sourced from UniChem at EBI.