Dataset

Digitoxin; LC-ESI-Q; MS; POS; 45 V

This MassBank record with Accession MSBNK-Waters-WA000566 contains the MS mass spectrum of Digitoxin with the InChIkey WDJUZGPOPHTGOT-XUDUSOBPSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
SMILES O(C1)C(=O)C=C1C(C8)C(C)(C7)C(C8)(C([H])(C6(C7)[H])CCC(C6(C)2)([H])CC(OC(C3)OC(C)C(OC(C4)OC(C)C(OC(C5)OC(C)C(C(O)5)O)C(O)4)C(O)3)CC2)O
InChI Key WDJUZGPOPHTGOT-XUDUSOBPSA-N
Molecular Formula C41H64O13
Exact Mass 764.435 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-WA000566
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • 3-[(3S,5R,8R,9S,10S,13R,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-14-hydroxy-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
    441207 PubChem
    60064368 NMRShiftDB
    PD009517 ProbesDrugs
    16335905 PubChem: Thomson Pharma
    14889043 PubChem: Thomson Pharma
    E90NZP2L9U FDA SRS
    502080 eMolecules
    713341 eMolecules
    13679 Brenda
    HMDB0015468 Human Metabolome Database
    ZINC000095862733 ZINC
    PA449316 PharmGKB
    SCHEMBL20940 SureChEMBL
    MCULE-9783596421 Mcule
    DB01396 DrugBank
    C06955 KEGG Ligand
    CHEMBL254219 ChEMBL
    28544 ChEBI
    12015761 PubChem: Drugs of the Future
    DIGITOXIN rxnorm
    F9R PDBe
    CRYSTODIGIN clinicaltrials
    DIGITOXIN clinicaltrials
    HY-B1357 MedChemExpress
    MCULE-8291336831 Mcule
    DTXSID0022933 EPA CompTox Dashboard
    LMST01120018 LipidMaps
    881 DrugCentral
    6782 Guide to Pharmacology
    J8.586C Nikkaji
    46356 BindingDB
    CB5194029 ChemicalBook
    The data in this table is sourced from UniChem at EBI.