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CHEBI:167994 - Physapubenolide
| Formula | C30H40O8 |
| Net Charge | 0 |
| Average Mass | 528.642 |
| Monoisotopic Mass | 528.27232 |
| SMILES | CC(=O)OC1CC(C(C)C2CC(C)=C(C)C(=O)O2)C2(C)CCC3C(CC4OC45C(O)C=CC(=O)C35C)C12O |
| InChI | InChI=1S/C30H40O8/c1-14-11-21(37-26(34)15(14)2)16(3)19-12-24(36-17(4)31)29(35)20-13-25-30(38-25)23(33)8-7-22(32)28(30,6)18(20)9-10-27(19,29)5/h7-8,16,18-21,23-25,33,35H,9-13H2,1-6H3 |
| InChIKey | OPYWYTLAPWWTKW-UHFFFAOYSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Malus domestica (ncbitaxon:3750) | exocarp (BTO:0000733) | MetaboLights (MTBLS2384) | Strain: Malus x domestica Borkh. cv. Ruixue |
| 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. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Physapubenolide (CHEBI:167994) is a withanolide (CHEBI:74716) |
| IUPAC Name |
|---|
| [15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6,12-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-13-yl] acetate |
| Manual Xrefs | Databases |
|---|---|
| 385029 | ChemSpider |
| HMDB0033976 | HMDB |
| LMST01160015 | LIPID MAPS |