CHEBI:42098 - digoxigenin

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ChEBI Name digoxigenin
ChEBI ID CHEBI:42098
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:38020, CHEBI:42096
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Formula C23H34O5
Net Charge 0
Average Mass 390.51306
Monoisotopic Mass 390.24062
InChI InChI=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
InChIKey SHIBSTMRCDJXLN-KCZCNTNESA-N
SMILES [H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2
Roles Classification
Biological Role(s): 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.
plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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 Xrefs Databases
CPD-22579 MetaCyc
Digoxigenin Wikipedia
DOG PDBeChem
HMDB0060731 HMDB
LMST01120008 LIPID MAPS
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Registry Number Type Source
1672-46-4 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
10438974 PubMed citation Europe PMC
23344238 PubMed citation Europe PMC
23383657 PubMed citation Europe PMC
8080093 PubMed citation Europe PMC
9470094 PubMed citation Europe PMC
Last Modified
16 July 2020