CHEBI:5607 - hallactone B

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ChEBI Name hallactone B
ChEBI ID CHEBI:5607
Definition A diterpenoid that is a organic heterohexacyclic compound consisting of lactone and epoxide ring systems. It is isolated from Podocarpus macrophyllus.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C20H24O9S
Net Charge 0
Average Mass 440.46400
Monoisotopic Mass 440.11410
InChI InChI=1S/C20H24O9S/c1-17-6-8-13(26-8)19(3)12(17)11(28-16(19)22)14-20(29-14)9(17)5-10(21)27-15(20)18(2,23)7-30(4,24)25/h5,8,11-15,23H,6-7H2,1-4H3/t8-,11-,12+,13-,14+,15+,17+,18-,19+,20-/m0/s1
InChIKey AVQGMZMZZORTNF-KTFIAZJISA-N
SMILES [H][C@]12C[C@]3(C)C4=CC(=O)O[C@]([H])([C@@](C)(O)CS(C)(=O)=O)[C@]44O[C@@H]4[C@@]4([H])OC(=O)[C@@](C)([C@@]1([H])O2)[C@@]34[H]
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing hallactone B (CHEBI:5607) has role metabolite (CHEBI:25212)
hallactone B (CHEBI:5607) is a γ-lactone (CHEBI:37581)
hallactone B (CHEBI:5607) is a δ-lactone (CHEBI:18946)
hallactone B (CHEBI:5607) is a diterpenoid (CHEBI:23849)
hallactone B (CHEBI:5607) is a epoxide (CHEBI:32955)
hallactone B (CHEBI:5607) is a organic heterohexacyclic compound (CHEBI:51914)
hallactone B (CHEBI:5607) is a sulfone (CHEBI:35850)
hallactone B (CHEBI:5607) is a tertiary alcohol (CHEBI:26878)
IUPAC Name
(4R,4aS,5aR,5bS,5cR,7aR,7bR,8aS,9aS)-4-[(2R)-2-hydroxy-1-(methylsulfonyl)propan-2-yl]-7a,9a-dimethyl-5a,5b,5c,7a,7b,8a,9,9a-octahydro-2H,7H-oxireno[4,5][2]benzofuro[7,1-fg]oxireno[i]isochromene-2,7-dione
Manual Xrefs Databases
C00000277 KNApSAcK
C09105 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
35470-59-8 CAS Registry Number KEGG COMPOUND
9737242 Reaxys Registry Number Reaxys
Last Modified
28 July 2014
General Comment
2013-08-30 Tetrahedron (2004), 60 (1), 171 - 177.