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CHEBI:28431 - digitogenin

ChEBI IDCHEBI:28431
ChEBI Namedigitogenin
Stars
Secondary ChEBI IDsCHEBI:4547, CHEBI:23726
Last Modified17 August 2021
DownloadsMolfile
FormulaC27H44O5
Net Charge0
Average Mass448.644
Monoisotopic Mass448.31887
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
InChIInChI=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
InChIKeyCOVOPPXLDJVUSC-JPYPKGSXSA-N
Species of MetaboliteComponentSourceComments
Streptocaulon griffithii (IPNI:102037-1) root (BTO:0001188) PubMed (17135046)
Digitalis purpurea (ncbitaxon:4164) leaf (BTO:0000713) DOI (10.1016/S0021-9258(18)75131-4)
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
digitonin (CHEBI:27729) has functional parent digitogenin (CHEBI:28431)
IUPAC Name 
(25R)-5α-spirostan-2α,3β,15β-triol
Synonyms  Source
DigitogeninKEGG COMPOUND
digitonin aglyconChemIDplus
Manual XrefsDatabases
C08896KEGG COMPOUND
C00003573KNApSAcK
LMST01080004LIPID MAPS
390462ChemSpider
Registry NumbersSources
Beilstein:94573Beilstein
CAS:511-34-2ChemIDplus
Citations