| SpectraBase Compound ID | 6yqtF75RWs8 |
|---|---|
| InChI | InChI=1S/C34H54O3/c1-3-33(35)31-29-27-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34(36)37-2/h1,7,9,26,28-29,31,33,35H,4-6,8,10-25,27H2,2H3/b9-7-,28-26-,31-29+ |
| InChIKey | MYOBAHNVEPJMRU-FYCBBLOPSA-N |
| Mol Weight | 510.8 g/mol |
| Molecular Formula | C34H54O3 |
| Exact Mass | 510.407296 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7iwtAJ8JMn2 |
|---|---|
| Name | Pellynic acid methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 510.407295596 u |
| Formula | C34H54O3 |
| InChI | InChI=1S/C34H54O3/c1-3-33(35)31-29-27-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34(36)37-2/h1,7,9,26,28-29,31,33,35H,4-6,8,10-25,27H2,2H3/b9-7-,28-26-,31-29+ |
| InChIKey | MYOBAHNVEPJMRU-FYCBBLOPSA-N |
| Molecular Weight | 510.803 g/mol |
| SMILES | C(#C\C=C/CCCCCCCCCCCC\C=C/CCCCCCCCC\C=C\C(C#C)O)C(=O)OC |