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
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Maintainer
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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
    DB01396 drugbank
    CHEBI:28544 chebi
    LMST01120018 lipidmaps
    F9R rcsb_pdb
    CHEMBL254219 chembl
    20940 surechembl
    441207 pubchem
    E90NZP2L9U fdasrs
    PD009517 probes_and_drugs
    13679 brenda
    HMDB0015468 hmdb
    Molport-001-742-606 molport
    881 drugcentral
    46356 bindingdb
    The data in this table is sourced from UniChem at EBI.