| SpectraBase Compound ID | L2ZRaQVEeHp |
|---|---|
| InChI | InChI=1S/C40H58O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,37,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,37+,40+/m1/s1 |
| InChIKey | SLVPCYNKKSBCNL-WPBAWREXSA-N |
| Mol Weight | 586.9 g/mol |
| Molecular Formula | C40H58O3 |
| Exact Mass | 586.438596 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6PS5dojiwCP |
|---|---|
| Name | (6' S)-.beta.,.Kappa.-carotene-3,3',6'-tiol |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 586.438595725 u |
| Formula | C40H58O3 |
| InChI | InChI=1S/C40H58O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,37,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,37+,40+/m1/s1 |
| InChIKey | SLVPCYNKKSBCNL-WPBAWREXSA-N |
| Molecular Weight | 586.901 g/mol |
| SMILES | C1(=C(C[C@](CC1(C)C)(O)[H])C)\C=C\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(\C=C\[C@@]([C@]1(C(C[C@@](C1)(O)[H])(C)C)C)(O)[H])C)C)C)C |