Dataset

Digoxin; LC-ESI-Q; MS; POS; 60 V, 90 V

This MassBank record with Accession MSBNK-Waters-WA000561 contains the MS mass spectrum of Digoxin with the InChIkey LTMHDMANZUZIPE-PUGKRICDSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1
SMILES C(OC(C8)OC(C)C(C(O)8)OC(C6)OC(C)C(OC(C7)OC(C)C(C(O)7)O)C(O)6)(C5)CCC(C4([H])5)(C([H])(C3(CC4)[H])CC(O)C(C23O)(C)C(CC2)C(C1)=CC(=O)O1)C
InChI Key LTMHDMANZUZIPE-PUGKRICDSA-N
Molecular Formula C41H64O14
Exact Mass 780.430 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-WA000561
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    2724385 PubChem
    60064364 NMRShiftDB
    LMST01120023 LipidMaps
    PD010075 ProbesDrugs
    14840467 PubChem: Thomson Pharma
    73K4184T59 FDA SRS
    LSM-2511 LINCS
    DB00390 DrugBank
    502132 eMolecules
    4849372 eMolecules
    MTBLC4551 Metabolights
    5369 Brenda
    9930 Brenda
    HMDB0001917 Human Metabolome Database
    digoxin DailyMed
    ZINC000242548690 ZINC
    61332 Brenda
    MCULE-8165628529 Mcule
    SCHEMBL20506 SureChEMBL
    J4.082G Nikkaji
    4726 Guide to Pharmacology
    4725 Guide to Pharmacology
    882 DrugCentral
    DTXSID5022934 EPA CompTox Dashboard
    DIGOXIN DailyMed
    229385 Brenda
    229384 Brenda
    DIGOXIN clinicaltrials
    DIGOXIN rxnorm
    LANOXIN clinicaltrials
    LANOXIN rxnorm
    46355 BindingDB
    DIGOXN CCDC
    16531631 PubChem: Thomson Pharma
    125299298 PubChem: Drugs of the Future
    C06956 KEGG Ligand
    CHEMBL1751 ChEMBL
    4551 ChEBI
    DGX PDBe
    The data in this table is sourced from UniChem at EBI.