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CHEBI:282234 - dihydrodigitoxin

ChEBI IDCHEBI:282234
ChEBI Namedihydrodigitoxin
Stars
DefinitionA cardanolide glycoside that is the 20,22-dihydro derivative of digitoxin.
Last Modified10 January 2020
DownloadsMolfile
FormulaC41H66O13
Net Charge0
Average Mass766.966
Monoisotopic Mass766.45034
SMILES[H][C@@]1([C@@]2([H])CC[C@]3(O)[C@]4([H])CC[C@]5([H])C[C@@H](O[C@H]6C[C@H](O)[C@H](O[C@H]7C[C@H](O)[C@H](O[C@H]8C[C@H](O)[C@H](O)[C@@H](C)O8)[C@@H](C)O7)[C@@H](C)O6)CC[C@]5(C)[C@@]4([H])CC[C@]23C)COC(=O)C1
InChIInChI=1S/C41H66O13/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/h20-31,33-38,42-44,46-47H,6-19H2,1-5H3/t20-,21-,22-,23+,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
InChIKeyWWCGMGNIMDOEGK-XWQQVMAMSA-N
ChEBI Ontology
Outgoing Relation(s)
dihydrodigitoxin (CHEBI:282234) is a 14β-hydroxy steroid (CHEBI:36862)
dihydrodigitoxin (CHEBI:282234) is a 3β-hydroxy steroid (CHEBI:36836)
dihydrodigitoxin (CHEBI:282234) is a cardanolide glycoside (CHEBI:59029)
IUPAC Name 
(3β,5β)-3-{[2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyl]oxy}-14-hydroxycardanolide
Synonym  Source
20,22-DihydrodigitoxinChemIDplus
UniProt Name  Source
dihydrodigitoxinUniProt
Registry NumbersSources
Reaxys:76342Reaxys
CAS:3786-76-3ChemIDplus
Citations