Dataset

Enoxolone; LC-ESI-Q; MS; POS; 15 V, 45 V

This MassBank record with Accession MSBNK-Waters-WA001654 contains the MS mass spectrum of Enoxolone 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(C1(C)C(O)=O)C(C=52)([H])C(CCC2(C(C3([H])C(=O)C5)(C)CCC(C(C)(C)4)([H])C(C)3CCC(O)4)C)(C)CC1
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/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA001654
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Maintainer
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MetadataPublished 2016-01-19
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
    DB13089 drugbank
    CHEBI:30853 chebi
    LMPR0106150014 lipidmaps
    CBW rcsb_pdb
    CHEMBL230006 chembl
    18540 surechembl
    10114 pubchem
    P540XA09DR fdasrs
    CBW pdbe
    PD014316 probes_and_drugs
    FULJIG CCDC
    11971 brenda
    1975 brenda
    20746 brenda
    48866 brenda
    74601 brenda
    Molport-002-507-130 molport
    3178 drugcentral
    50233538 bindingdb
    The data in this table is sourced from UniChem at EBI.