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CHEBI:46615 - adonitoxigenin

Default Structure
ChEBI IDCHEBI:46615
ChEBI Nameadonitoxigenin
Stars
Last Modified17 March 2016
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC23H32O6
Net Charge0
Average Mass404.503
Monoisotopic Mass404.21989
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)C2
InChIInChI=1S/C23H32O6/c1-21-6-5-16-17(3-2-14-9-15(25)4-7-22(14,16)12-24)23(21,28)10-18(26)20(21)13-8-19(27)29-11-13/h8,12,14-18,20,25-26,28H,2-7,9-11H2,1H3/t14-,15+,16+,17-,18+,20+,21-,22-,23+/m1/s1
InChIKeyIMQSXGFUSQSPIM-IMLMFIFQSA-N
ChEBI Ontology
Outgoing Relation(s)
adonitoxigenin (CHEBI:46615) has parent hydride 5β-cardanolide (CHEBI:35542)
adonitoxigenin (CHEBI:46615) is a 14β-hydroxy steroid (CHEBI:36862)
adonitoxigenin (CHEBI:46615) is a 16β-hydroxy steroid (CHEBI:17354)
adonitoxigenin (CHEBI:46615) is a 19-oxo steroid (CHEBI:38149)
adonitoxigenin (CHEBI:46615) is a 3β-hydroxy steroid (CHEBI:36836)
adonitoxigenin (CHEBI:46615) is a steroid aldehyde (CHEBI:131565)
Incoming Relation(s)
adonitoxin (CHEBI:28930) has functional parent adonitoxigenin (CHEBI:46615)
IUPAC Name 
3β,14,16β-trihydroxy-19-oxo-5β-card-20(22)-enolide
Synonym  Source
GlaucorigeninChemIDplus
Registry NumbersSources
Beilstein:56480Beilstein
CAS:468-17-7ChemIDplus