| SpectraBase Compound ID | 4esGQOJFOB |
|---|---|
| InChI | InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-36-39(8,9)26-35(47-33(5)43)27-40(36,10)45)16-12-13-17-30(2)20-15-21-32(4)42(46)28-37-38(6,7)24-34(44)25-41(37,11)48-42/h12-22,28,34-35,44-46H,24-27H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34?,35-,40+,41+,42?/m0/s1 |
| InChIKey | KJMSHSJWYQDBJN-MVHSNVFYSA-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 | 6R2tfgcTZzy |
|---|---|
| Name | Fucoxanthin hemiketal |
| 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)22-23-36-39(8,9)26-35(47-33(5)43)27-40(36,10)45)16-12-13-17-30(2)20-15-21-32(4)42(46)28-37-38(6,7)24-34(44)25-41(37,11)48-42/h12-22,28,34-35,44-46H,24-27H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34?,35-,40+,41+,42?/m0/s1 |
| InChIKey | KJMSHSJWYQDBJN-MVHSNVFYSA-N |
| Molecular Weight | 658.920 g/mol |
| SMILES | [C@@]12(C(=CC(O2)(\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(C=C=C2[C@@](C[C@](CC2(C)C)(OC(=O)C)[H])(O)C)C)C)C)C)O)C(C)(C)CC(C1)O)C |