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CHEBI:28930 - adonitoxin

ChEBI IDCHEBI:28930
ChEBI Nameadonitoxin
Stars
Secondary ChEBI IDsCHEBI:2491, CHEBI:22269
Last Modified28 July 2014
DownloadsMolfile
FormulaC29H42O10
Net Charge0
Average Mass550.645
Monoisotopic Mass550.27780
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@]3(O)C[C@H](O)[C@]4([H])C3=CC(=O)OC3)[C@@]1(C=O)CC[C@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C2
InChIInChI=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
InChIKeyARANEVHRNOGYRH-BBNLJEPRSA-N
ChEBI Ontology
Outgoing Relation(s)
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  Source
AdonitoxinKEGG COMPOUND
Adonitoxigenin 3-O-alpha-L-rhamnosideKEGG COMPOUND
Manual XrefsDatabases
C00003599KNApSAcK
Registry NumbersSources
CAS:17651-61-5KEGG COMPOUND
CAS:17651-61-5ChemIDplus