Dataset

Digoxigenin; LC-ESI-Q; MS; POS; 30 V

This MassBank record with Accession MSBNK-Waters-WA001674 contains the MS mass spectrum of Digoxigenin with the InChIkey SHIBSTMRCDJXLN-KCZCNTNESA-N.

Chemical Information

molecular Image
InChI InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1
SMILES O=C(O5)C=C(C5)C(C4)C(C)(C(O)3)C(O)(C4)C([H])(C1)C([H])(C3)C(C)(C2)C([H])(CC(O)C2)C1
InChI Key SHIBSTMRCDJXLN-KCZCNTNESA-N
Molecular Formula C23H34O5
Exact Mass 390.241 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-WA001674
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    70071769 NMRShiftDB
    PD013277 ProbesDrugs
    15478 PubChem
    LSM-2405 LINCS
    1672-46-4 ACToR
    NQ1SX9LNAU FDA SRS
    8314160 eMolecules
    75605 Brenda
    225707 BindingDB
    ZINC000003982471 ZINC
    DB03671 DrugBank
    MTBLC42098 Metabolights
    42098 ChEBI
    SCHEMBL21105 SureChEMBL
    CHEMBL1153 ChEMBL
    DOG PDBe
    CB1196085 ChemicalBook
    HY-B1025 MedChemExpress
    DIGOXD CCDC
    LMST01120008 LipidMaps
    J7.551E Nikkaji
    DTXSID6051778 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.