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CHEBI:42098 - digoxigenin

Default Structure
ChEBI IDCHEBI:42098
ChEBI Namedigoxigenin
Stars
DefinitionA hydroxy steroid that consists of 5β-cardanolide having a double bond at the 20(22)-position as well as hydroxy groups at the 3β-, 12β- and 14β-positions. It has been isolated from the plant species of the genus Digitalis.
Secondary ChEBI IDsCHEBI:38020, CHEBI:42096
Last Modified16 July 2020
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC23H34O5
Net Charge0
Average Mass390.520
Monoisotopic Mass390.24062
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@@]4(C)[C@]3(O)CC[C@]4([H])C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2
InChIInChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1
InChIKeySHIBSTMRCDJXLN-KCZCNTNESA-N
Wikipedia
Roles Classification
Biological Roles:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
hapten  Any substance capable of eliciting an immune response only when attached to a large carrier such as a protein. Examples include dinitrophenols; oligosaccharides; peptides; and heavy metals.
ChEBI Ontology
Outgoing Relation(s)
digoxigenin (CHEBI:42098) has parent hydride 5β-cardanolide (CHEBI:35542)
digoxigenin (CHEBI:42098) has role hapten (CHEBI:59174)
digoxigenin (CHEBI:42098) has role plant metabolite (CHEBI:76924)
digoxigenin (CHEBI:42098) is a 12β-hydroxy steroid (CHEBI:36847)
digoxigenin (CHEBI:42098) is a 14β-hydroxy steroid (CHEBI:36862)
digoxigenin (CHEBI:42098) is a 3β-hydroxy steroid (CHEBI:36836)
digoxigenin (CHEBI:42098) is a 3β-sterol (CHEBI:35348)
digoxigenin (CHEBI:42098) is conjugate acid of digoxigenin(1−) (CHEBI:145797)
Incoming Relation(s)
20,22-dihydrodigoxigenin (CHEBI:71004) has functional parent digoxigenin (CHEBI:42098)
Dig-Cy5 (CHEBI:72459) has functional parent digoxigenin (CHEBI:42098)
digoxigenin 3,12-diacetate (CHEBI:63498) has functional parent digoxigenin (CHEBI:42098)
digoxigenin monodigitoxoside (CHEBI:63496) has functional parent digoxigenin (CHEBI:42098)
digoxigenin(1−) (CHEBI:145797) is conjugate base of digoxigenin (CHEBI:42098)
IUPAC Name 
3β,12β,14-trihydroxy-5β-card-20(22)-enolide
Manual XrefsDatabases
CPD-22579MetaCyc
DigoxigeninWikipedia
DOGPDBeChem
HMDB0060731HMDB
LMST01120008LIPID MAPS
Registry NumbersSources
CAS:1672-46-4ChemIDplus
Citations