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 448.319
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
ChEBI Ontology
Outgoing digitogenin (CHEBI:28431) has parent hydride (25R)-5α-spirostan (CHEBI:35539)
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
Synonym Source
Digitogenin KEGG COMPOUND
Manual Xrefs Databases
C00003573 KNApSAcK
C08896 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
511-34-2 CAS Registry Number KEGG COMPOUND
94573 Beilstein Registry Number Beilstein
Last Modified
28 July 2014