CHEBI:80798 - bufadienolide

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ChEBI Name bufadienolide
ChEBI ID CHEBI:80798
Definition The simplest member of the class of bufadienolides that is bufanolide with unsaturation at positions 20 and 22.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C24H34O2
Net Charge 0
Average Mass 354.52560
Monoisotopic Mass 354.256
InChI InChI=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
InChIKey YBPMPRDOWHIVNA-XTBIJCDISA-N
SMILES C[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@]34C)[C@H]1CC[C@@H]2c1ccc(=O)oc1
ChEBI Ontology
Outgoing bufadienolide (CHEBI:80798) is a bufadienolides (CHEBI:83967)
Incoming (5β)-bufadienolide (CHEBI:83977) is a bufadienolide (CHEBI:80798)
IUPAC Name
bufa-20,22-dienolide
Manual Xrefs Databases
Bufadienolide Wikipedia
C16921 KEGG COMPOUND
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Registry Numbers Types Sources
14760355 Reaxys Registry Number Reaxys
29565-35-3 CAS Registry Number ChemIDplus
Last Modified
02 December 2014