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CHEBI:42219 - digitoxigenin

ChEBI IDCHEBI:42219
ChEBI Namedigitoxigenin
Stars
DefinitionA 5β-cardenolide that is 5β-cardanolide with hydroxy substituents at the 3β- and 14β-positions and double bond unsaturation at C(20)-C(22).
Secondary ChEBI IDsCHEBI:38073, CHEBI:42214
Last Modified27 November 2015
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC23H34O4
Net Charge0
Average Mass374.521
Monoisotopic Mass374.24571
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@]3(O)CC[C@]4([H])C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2
InChIInChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1
InChIKeyXZTUSOXSLKTKJQ-CESUGQOBSA-N
Wikipedia
ChEBI Ontology
Outgoing Relation(s)
digitoxigenin (CHEBI:42219) has parent hydride 5β-cardanolide (CHEBI:35542)
digitoxigenin (CHEBI:42219) is a 14β-hydroxy steroid (CHEBI:36862)
digitoxigenin (CHEBI:42219) is a 3β-hydroxy steroid (CHEBI:36836)
Incoming Relation(s)
digitoxigenin 3-O-[β-D-glucosyl-(1→4)-α-L-acofrioside] (CHEBI:521226) has functional parent digitoxigenin (CHEBI:42219)
digitoxin (CHEBI:28544) has functional parent digitoxigenin (CHEBI:42219)
evomonoside (CHEBI:71000) has functional parent digitoxigenin (CHEBI:42219)
neriifolin (CHEBI:7522) has functional parent digitoxigenin (CHEBI:42219)
thevetin B (CHEBI:27511) has functional parent digitoxigenin (CHEBI:42219)
IUPAC Name 
3β,14-dihydroxy-5β-card-20(22)-enolide
Synonyms  Source
CerberigeninChemIDplus
EchujetinChemIDplus
EvonogeninChemIDplus
ThevetigeninChemIDplus
Manual XrefsDatabases
DTXPDBeChem
LMST01120001LIPID MAPS
DigitoxigeninWikipedia
Registry NumbersSources
Beilstein:95448Beilstein
CAS:143-62-4ChemIDplus
Citations