Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA007640
PROPERTIES
| NPAID | NPA007640 |
|---|---|
| CLUSTER ID | 859 |
| NODE ID | 743 |
| NAME | Ascospiroketal B |
| FORMULA | C23H34O8 |
| MOLECULAR WEIGHT (Da) | 438.5170 |
| ACCURATE MASS (Da) | 438.2254 |
| ORIGIN ORGANISM TYPE | Fungus |
| ORIGIN GENUS | Ascochyta |
| ORIGIN SPECIES | salicorniae |
| InChIKey | NQHCVEOIXCDKGY-WKPBWDEJSA-N |
| InChI | InChI=1S/C23H34O8/c1-14(28-20(26)15(2)16(3)25)8-6-5-7-9-17-10-11-23(30-17)12-18-19(31-23)22(4,13-24)21(27)29-18/h5-7,9,14-19,24-25H,8,10-13H2,1-4H3/b6-5-,9-7+/t14-,15+,16-,17+,18+,19-,22+,23-/m0/s1 |
| SMILES | C[C@H](O)[C@@H](C)C(=O)O[C@@H](C)C/C=C\C=C\[C@@H]1CC[C@]2(C[C@H]3OC(=O)[C@](C)(CO)[C@H]3O2)O1 |
ORIGINAL ISOLATION REFERENCE
| CITATION | Seibert, Simon F; Krick, Anja; Eguereva, Ekaterina; Kehraus, Stefan; König, Gabriele M Ascospiroketals A and B, unprecedented cycloethers from the marine-derived fungus Ascochyta salicorniae Organic Letters 2007 9 (2) 239-242. | ||
|---|---|---|---|
| DOI | 10.1021/ol0626802 | PMID | 17217274 |
REVISIONS
| VERSION | SMILES | CITATION | ||
|---|---|---|---|---|
| Original Isolation | CC(C/C=C\C=C\[C@H]1CC[C@]2(O1)C[C@H]3[C@@H](O2)[C@](C(=O)O3)(C)CO)OC(=O)C(C)C(C)O | Seibert, Simon F; Krick, Anja; Eguereva, Ekaterina; Kehraus, Stefan; König, Gabriele M Ascospiroketals A and B, unprecedented cycloethers from the marine-derived fungus Ascochyta salicorniae Organic Letters 2007 9 (2) 239-242. DOI: 10.1021/ol0626802 PMID: 17217274 | ||
| 2 | C[C@H](O)[C@@H](C)C(=O)O[C@@H](C)C/C=C\C=C\[C@@H]1CC[C@]2(C[C@H]3OC(=O)[C@](C)(CO)[C@H]3O2)O1 | Hara, Yoshiyori; Honda, Tatsuya; Arakawa, Kazuto; Ota, Koichiro; Kamaike, Kazuo; Miyaoka, Hiroaki Total Synthesis of ent-Ascospiroketal B. Journal of Organic Chemistry 2018 83 (4) 1976-1987. DOI: 10.1021/acs.joc.7b02925 PMID: 29389118 | ||
