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CHEBI:231686 - Digoxin-d3

Default Structure
ChEBI IDCHEBI:231686
ChEBI NameDigoxin-d3
Stars
Last Modified9 February 2026
Submitterntejera
DownloadsMolfile
FormulaC41H61D3O14
Net Charge0
Average Mass783.967
Monoisotopic Mass783.44844
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@@H](C5=C([2H])C(=O)OC5([2H])[2H])CC[C@@]43O)[C@@]1(C)CC[C@H](O[C@H]1C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O1)C2
InChIInChI=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/i12D,18D2
InChIKeyLTMHDMANZUZIPE-JLCSYPFVSA-N
Species of MetaboliteComponentSourceComments
Withania somnifera (ncbitaxon:126910) - MetaboLights (MTBLS10418)
Roles Classification
Application:
cardioprotective agent  Any protective agent that is able to prevent damage to the heart.
ChEBI Ontology
Outgoing Relation(s)
Digoxin-d3 (CHEBI:231686) is a cardenolide glycoside (CHEBI:38092)
IUPAC Name 
3,5,5-trideuterio-4-[3-[5-[5-(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]furan-2-one
Registry NumbersSources
CAS:127299-95-0ChEBI