CHEBI:28930 - adonitoxin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name adonitoxin
ChEBI ID CHEBI:28930
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:2491, CHEBI:22269
Supplier Information
Download Molfile XML SDF
Formula C29H42O10
Net Charge 0
Average Mass 550.63778
Monoisotopic Mass 550.27780
InChI InChI=1S/C29H42O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-8-28(13-30)16(10-17)3-4-19-18(28)6-7-27(2)22(15-9-21(32)37-12-15)20(31)11-29(19,27)36/h9,13-14,16-20,22-26,31,33-36H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,22-,23-,24+,25+,26-,27+,28+,29-/m0/s1
InChIKey ARANEVHRNOGYRH-BBNLJEPRSA-N
SMILES [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C=O
ChEBI Ontology
Outgoing adonitoxin (CHEBI:28930) has functional parent adonitoxigenin (CHEBI:46615)
adonitoxin (CHEBI:28930) is a α-L-rhamnoside (CHEBI:27848)
IUPAC Name
3β-(6-deoxy-α-L-mannopyranosyloxy)-14,16β-dihydroxy-19-oxo-5β-card-20(22)-enolide
Synonyms Sources
Adonitoxigenin 3-O-alpha-L-rhamnoside KEGG COMPOUND
Adonitoxin KEGG COMPOUND
Manual Xref Database
C00003599 KNApSAcK
View more database links
Registry Numbers Types Sources
17651-61-5 CAS Registry Number KEGG COMPOUND
17651-61-5 CAS Registry Number ChemIDplus
Last Modified
28 July 2014