CHEBI:27984 - ajugalactone

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name ajugalactone
ChEBI ID CHEBI:27984
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:2526, CHEBI:22276
Supplier Information
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Formula C29H40O8
Net Charge 0
Average Mass 516.62310
Monoisotopic Mass 516.27232
InChI InChI=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
InChIKey LLPOMLNTBDOEOC-LYUHEGIFSA-N
SMILES [H][C@@]1(CC(CC)=C(C)C(=O)O1)[C@](C)(O)[C@@]1([H])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
ChEBI Ontology
Outgoing 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 2β-hydroxy steroid (CHEBI:36859)
ajugalactone (CHEBI:27984) is a 20-hydroxy steroid (CHEBI:36854)
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
Ajugalactone KEGG COMPOUND
Manual Xrefs Databases
C00003642 KNApSAcK
C08810 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
42975-12-2 CAS Registry Number KEGG COMPOUND
42975-12-2 CAS Registry Number ChemIDplus
7400413 Beilstein Registry Number Beilstein
Last Modified
28 July 2014