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CHEBI:27984 - ajugalactone

ChEBI IDCHEBI:27984
ChEBI Nameajugalactone
Stars
Secondary ChEBI IDsCHEBI:2526, CHEBI:22276
Last Modified28 July 2014
DownloadsMolfile
FormulaC29H40O8
Net Charge0
Average Mass516.631
Monoisotopic Mass516.27232
SMILES[H][C@]1([C@@](C)(O)[C@@]2([H])CC(CC)=C(C)C(=O)O2)CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC(=O)[C@]12C
InChIInChI=1S/C29H40O8/c1-6-15-9-24(37-25(34)14(15)2)28(5,35)22-7-8-29(36)17-10-19(30)18-11-20(31)21(32)13-26(18,3)16(17)12-23(33)27(22,29)4/h10,16,18,20-22,24,31-32,35-36H,6-9,11-13H2,1-5H3/t16-,18-,20+,21-,22-,24+,26+,27-,28+,29+/m0/s1
InChIKeyLLPOMLNTBDOEOC-LYUHEGIFSA-N
ChEBI Ontology
Outgoing Relation(s)
ajugalactone (CHEBI:27984) is a 12-oxo steroid (CHEBI:48070)
ajugalactone (CHEBI:27984) is a 14α-hydroxy steroid (CHEBI:36861)
ajugalactone (CHEBI:27984) is a 20-hydroxy steroid (CHEBI:36854)
ajugalactone (CHEBI:27984) is a 2β-hydroxy steroid (CHEBI:36859)
ajugalactone (CHEBI:27984) is a 3β-hydroxy steroid (CHEBI:36836)
ajugalactone (CHEBI:27984) is a 6-oxo steroid (CHEBI:36883)
ajugalactone (CHEBI:27984) is a phytoecdysteroid (CHEBI:26118)
ajugalactone (CHEBI:27984) is a steroid lactone (CHEBI:26766)
IUPAC Name 
(22R)-2β,3β,14,20-tetrahydroxy-22,26-epoxy-5β-stigmasta-7,24-diene-6,12,26-trione
Synonym  Source
AjugalactoneKEGG COMPOUND
Manual XrefsDatabases
C08810KEGG COMPOUND
C00003642KNApSAcK
Registry NumbersSources
Beilstein:7400413Beilstein
CAS:42975-12-2KEGG COMPOUND
CAS:42975-12-2ChemIDplus