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CHEBI:5607 - hallactone B
| Formula | C20H24O9S |
| Net Charge | 0 |
| Average Mass | 440.470 |
| Monoisotopic Mass | 440.11410 |
| SMILES | [H][C@]12O[C@@]1([H])C[C@]1(C)C3=CC(=O)O[C@]([H])([C@@](C)(O)CS(C)(=O)=O)[C@]34O[C@@H]4[C@@]3([H])OC(=O)[C@]2(C)[C@@]13[H] |
| 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 |
| Roles Classification |
|---|
| Biological Role: | metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| hallactone B (CHEBI:5607) has role metabolite (CHEBI:25212) |
| 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) |
| hallactone B (CHEBI:5607) is a γ-lactone (CHEBI:37581) |
| hallactone B (CHEBI:5607) is a δ-lactone (CHEBI:18946) |
| 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 |