| SpectraBase Compound ID | JEDO5mioLW9 |
|---|---|
| InChI | InChI=1S/C25H40O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(29-2)19-20-17-21(26)18-22(27)23(20)24(28)30-25/h17-18,26-27H,3-16,19H2,1-2H3 |
| InChIKey | HGGBRXRWDXPEEI-UHFFFAOYSA-N |
| Mol Weight | 420.6 g/mol |
| Molecular Formula | C25H40O5 |
| Exact Mass | 420.287574 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 48HUdMbBmTa |
|---|---|
| Name | Peniolactol methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 420.287574383 u |
| Formula | C25H40O5 |
| InChI | InChI=1S/C25H40O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(29-2)19-20-17-21(26)18-22(27)23(20)24(28)30-25/h17-18,26-27H,3-16,19H2,1-2H3 |
| InChIKey | HGGBRXRWDXPEEI-UHFFFAOYSA-N |
| Molecular Weight | 420.590 g/mol |
| SMILES | C1(C2=C(C=C(O)C=C2O)CC(O1)(OC)CCCCCCCCCCCCCCC)=O |