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
Version
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Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    1975 Brenda
    48866 Brenda
    20746 Brenda
    11971 Brenda
    CB8474793 ChemicalBook
    ZINC000019203131 ZINC
    MTBLC30853 Metabolights
    DB13089 DrugBank
    SCHEMBL18540 SureChEMBL
    MCULE-4676598997 Mcule
    60022121 NMRShiftDB
    PD014316 ProbesDrugs
    14932021 PubChem: Thomson Pharma
    107420-91-7 ACToR
    Enoxolone(Glycyrrhetin) Selleck
    14834307 PubChem: Thomson Pharma
    P540XA09DR FDA SRS
    29537151 eMolecules
    515584 eMolecules
    12015480 PubChem: Drugs of the Future
    CHEMBL230006 ChEMBL
    30853 ChEBI
    C02283 KEGG Ligand
    ENOXOLONE clinicaltrials
    GLYCYRRHETINIC ACID clinicaltrials
    11264 Guide to Pharmacology
    LMPR0106150014 LipidMaps
    3178 DrugCentral
    DTXSID9020669 EPA CompTox Dashboard
    FULJIG CCDC
    50233538 BindingDB
    HY-N0180 MedChemExpress
    J5.943I Nikkaji
    74601 Brenda
    CBW PDBe
    10114 PubChem
    The data in this table is sourced from UniChem at EBI.