| SpectraBase Compound ID | 5PSmQ3f4NSz |
|---|---|
| InChI | InChI=1S/C44H60O7/c1-30(19-15-20-32(3)23-24-38-40(6,7)25-35(39(47)49-12)26-42(38,10)48)17-13-14-18-31(2)21-16-22-33(4)37(46)29-44-41(8,9)27-36(50-34(5)45)28-43(44,11)51-44/h13-23,35-36,48H,25-29H2,1-12H3/b14-13+,19-15+,21-16+,30-17+,31-18+,32-20+,33-22+/t24?,35-,36-,42+,43+,44-/m0/s1 |
| InChIKey | MOXVGZMLLHLKSH-LCUNPTPVSA-N |
| Mol Weight | 701.0 g/mol |
| Molecular Formula | C44H60O7 |
| Exact Mass | 700.433904 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4OaIjQuEGsY |
|---|---|
| Name | Fucoxanthin - 3-acetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 700.433904265 u |
| Formula | C44H60O7 |
| InChI | InChI=1S/C44H60O7/c1-30(19-15-20-32(3)23-24-38-40(6,7)25-35(39(47)49-12)26-42(38,10)48)17-13-14-18-31(2)21-16-22-33(4)37(46)29-44-41(8,9)27-36(50-34(5)45)28-43(44,11)51-44/h13-23,35-36,48H,25-29H2,1-12H3/b14-13+,19-15+,21-16+,30-17+,31-18+,32-20+,33-22+/t24?,35-,36-,42+,43+,44-/m0/s1 |
| InChIKey | MOXVGZMLLHLKSH-LCUNPTPVSA-N |
| Molecular Weight | 700.957 g/mol |
| SMILES | [C@@]12([C@](C[C@](CC2(C)C)(OC(=O)C)[H])(C)O1)CC(\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(C=C=C1[C@@](C[C@](CC1(C)C)(C(=O)OC)[H])(O)C)C)C)C)C)=O |