| SpectraBase Compound ID | A6ysw2FHLL0 |
|---|---|
| InChI | InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-40(8,9)27-35(48-33(5)43)28-42(37,11)47)16-12-13-17-30(2)20-15-21-32(4)36(45)24-38-39(6,7)25-34(44)26-41(38,10)46/h12-22,24,34-35,44,46-47H,25-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+,38-24+/t23?,34-,35-,41+,42+/m0/s1 |
| InChIKey | IKLYRWVZKLKGBM-IFMYNVKCSA-N |
| Mol Weight | 658.9 g/mol |
| Molecular Formula | C42H58O6 |
| Exact Mass | 658.42334 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FHwAcdxgWsm |
|---|---|
| Name | Isofucoxanthin |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 658.423339582 u |
| Formula | C42H58O6 |
| InChI | InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-40(8,9)27-35(48-33(5)43)28-42(37,11)47)16-12-13-17-30(2)20-15-21-32(4)36(45)24-38-39(6,7)25-34(44)26-41(38,10)46/h12-22,24,34-35,44,46-47H,25-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+,38-24+/t23?,34-,35-,41+,42+/m0/s1 |
| InChIKey | IKLYRWVZKLKGBM-IFMYNVKCSA-N |
| Molecular Weight | 658.920 g/mol |
| SMILES | C(\C=C\1[C@@](C[C@](CC1(C)C)(O)[H])(O)C)(\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(C=C=C1[C@@](C[C@](CC1(C)C)(OC(=O)C)[H])(O)C)C)C)C)C)=O |