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CHEBI:168364 - Physagulin F
| Formula | C30H40O9 |
| Net Charge | 0 |
| Average Mass | 544.641 |
| Monoisotopic Mass | 544.26723 |
| SMILES | CC(=O)OC1C2OC2(C(C)C2CC(C)=C(C)C(=O)O2)C2(C)CCC3C(CC(O)C4(O)CC=CC(=O)C34C)C12O |
| InChI | InChI=1S/C30H40O9/c1-14-12-20(38-25(34)15(14)2)16(3)30-24(39-30)23(37-17(4)31)29(36)19-13-22(33)28(35)10-7-8-21(32)27(28,6)18(19)9-11-26(29,30)5/h7-8,16,18-20,22-24,33,35-36H,9-13H2,1-6H3 |
| InChIKey | XIINLGCQYPFDPD-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) |
| Physagulin F (CHEBI:168364) is a withanolide (CHEBI:74716) |
| IUPAC Name |
|---|
| [6-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-2,16,17-trihydroxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-3-yl] acetate |
| Manual Xrefs | Databases |
|---|---|
| 74886480 | ChemSpider |
| HMDB0039631 | HMDB |