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CHEBI:67460 - ajubractin D
| Formula | C28H42O10 |
| Net Charge | 0 |
| Average Mass | 538.634 |
| Monoisotopic Mass | 538.27780 |
| SMILES | [H][C@]12CCO[C@@]1([H])O[C@]([H])([C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]3(COC(C)=O)[C@]1([H])C[C@@H](O)[C@H](OC(=O)C(C)C)[C@]31CO1)C2 |
| InChI | InChI=1S/C28H42O10/c1-14(2)24(32)38-23-19(31)11-20-26(6,21-10-18-7-8-33-25(18)37-21)15(3)9-22(36-17(5)30)27(20,12-34-16(4)29)28(23)13-35-28/h14-15,18-23,25,31H,7-13H2,1-6H3/t15-,18-,19-,20-,21+,22+,23+,25+,26+,27+,28-/m1/s1 |
| InChIKey | GDRNWAABIDILBN-QOAKXUCVSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Ajuga bracteosa (IPNI:444535-1) | aerial part (BTO:0001658) | PubMed (21539300) | Crude dichloromethane extract of dried and powdered aerial parts |
| Roles Classification |
|---|
| Biological Role: | plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. |
| Application: | antifeedant A substance that prevents pests from feeding. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| ajubractin D (CHEBI:67460) has role antifeedant (CHEBI:22583) |
| ajubractin D (CHEBI:67460) has role plant metabolite (CHEBI:76924) |
| ajubractin D (CHEBI:67460) is a acetate ester (CHEBI:47622) |
| ajubractin D (CHEBI:67460) is a cyclic acetal (CHEBI:59770) |
| ajubractin D (CHEBI:67460) is a diterpenoid (CHEBI:23849) |
| ajubractin D (CHEBI:67460) is a furofuran (CHEBI:47790) |
| ajubractin D (CHEBI:67460) is a spiro-epoxide (CHEBI:133131) |
| IUPAC Name |
|---|
| (1R,2S,3R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S,3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-3-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylpropanoate |
| Synonyms | Source |
|---|---|
| 3β-isobutyryloxy-2α-hydroxy-14,15-dihydroclerodin | ChEBI |
| 14,15-dihydroajugachin A | ChEBI |
| Registry Numbers | Sources |
|---|---|
| Reaxys:8094627 | Reaxys |
| Citations |
|---|