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CHEBI:80798 - bufadienolide

ChEBI IDCHEBI:80798
ChEBI Namebufadienolide
Stars
DefinitionThe simplest member of the class of bufadienolides that is bufanolide with unsaturation at positions 20 and 22.
Last Modified2 December 2014
DownloadsMolfile
FormulaC24H34O2
Net Charge0
Average Mass354.534
Monoisotopic Mass354.25588
SMILES[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](c3ccc(=O)oc3)CC[C@]21[H]
InChIInChI=1S/C24H34O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h6,11,15,17-21H,3-5,7-10,12-14H2,1-2H3/t17?,18-,19+,20+,21-,23-,24+/m0/s1
InChIKeyYBPMPRDOWHIVNA-XTBIJCDISA-N
Wikipedia
ChEBI Ontology
Outgoing Relation(s)
bufadienolide (CHEBI:80798) is a bufadienolides (CHEBI:83967)
Incoming Relation(s)
(5β)-bufadienolide (CHEBI:83977) is a bufadienolide (CHEBI:80798)
IUPAC Name 
bufa-20,22-dienolide
Manual XrefsDatabases
C16921KEGG COMPOUND
BufadienolideWikipedia
Registry NumbersSources
Reaxys:14760355Reaxys
CAS:29565-35-3KEGG COMPOUND
CAS:29565-35-3ChemIDplus