| SpectraBase Compound ID | 1Cmvw3kSCAu |
|---|---|
| InChI | InChI=1S/C25H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(26)27-22-24-20-21-28-23-24/h6-7,9-10,12-13,15-16,20-21,23H,2-5,8,11,14,17-19,22H2,1H3/b7-6-,10-9-,13-12-,16-15- |
| InChIKey | YOPBWSZRYHDZAA-DOFZRALJSA-N |
| Mol Weight | 400.6 g/mol |
| Molecular Formula | C25H36O2S |
| Exact Mass | 400.243602 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7FeARkr9aQP |
|---|---|
| Name | 5Z,8Z,11Z,14Z-Eicosatetraenoic acid, 3-theinylmethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 400.243601571 u |
| Formula | C25H36O2S |
| InChI | InChI=1S/C25H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(26)27-22-24-20-21-28-23-24/h6-7,9-10,12-13,15-16,20-21,23H,2-5,8,11,14,17-19,22H2,1H3/b7-6-,10-9-,13-12-,16-15- |
| InChIKey | YOPBWSZRYHDZAA-DOFZRALJSA-N |
| Molecular Weight | 400.621 g/mol |
| SMILES | C1=CC(COC(CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)=O)=CS1 |