CHEBI:28431 - digitogenin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name digitogenin
ChEBI ID CHEBI:28431
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:4547, CHEBI:23726
Supplier Information
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Formula C27H44O5
Net Charge 0
Average Mass 448.63526
Monoisotopic Mass 448.31887
InChI InChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)21-24(32-27)23(30)22-17-6-5-16-11-19(28)20(29)12-26(16,4)18(17)8-9-25(21,22)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19-,20-,21+,22-,23+,24-,25-,26+,27-/m1/s1
InChIKey COVOPPXLDJVUSC-JPYPKGSXSA-N
SMILES [H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])[C@H](O)[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)C[C@@H](O)[C@H](O)C2
Metabolite of Species Details
Streptocaulon griffithii (IPNI:102037-1) Found in root (BTO:0001188). See: PubMed
Digitalis purpurea (NCBI:txid4164) Found in leaf (BTO:0000713). See: DOI
Roles Classification
Biological Role(s): 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 digitogenin (CHEBI:28431) has parent hydride (25R)-5α-spirostan (CHEBI:35539)
digitogenin (CHEBI:28431) has role plant metabolite (CHEBI:76924)
digitogenin (CHEBI:28431) is a 15β-hydroxy steroid (CHEBI:38090)
digitogenin (CHEBI:28431) is a 2α-hydroxy steroid (CHEBI:36858)
digitogenin (CHEBI:28431) is a 3β-hydroxy steroid (CHEBI:36836)
Incoming digitonin (CHEBI:27729) has functional parent digitogenin (CHEBI:28431)
IUPAC Name
(25R)-5α-spirostan-2α,3β,15β-triol
Synonyms Sources
Digitogenin KEGG COMPOUND
digitonin aglycon ChemIDplus
Manual Xrefs Databases
390462 ChemSpider
C00003573 KNApSAcK
C08896 KEGG COMPOUND
LMST01080004 LIPID MAPS
View more database links
Registry Numbers Types Sources
511-34-2 CAS Registry Number ChemIDplus
94573 Beilstein Registry Number Beilstein
Citations Waiting for Citations Types Sources
17135046 PubMed citation Europe PMC
5545780 PubMed citation Europe PMC
6097588 PubMed citation Europe PMC
Last Modified
17 August 2021