| SpectraBase Compound ID | 6QiZrDkK5Li |
|---|---|
| InChI | InChI=1S/C54H78O7/c1-12-13-14-15-16-17-18-19-20-31-49(57)59-40-45(34-35-54-51(8,9)36-46(56)37-53(54,11)61-54)30-24-29-42(3)26-22-21-25-41(2)27-23-28-43(4)32-33-48-50(6,7)38-47(60-44(5)55)39-52(48,10)58/h21-30,32,46-47,56,58H,12-20,31,36-40H2,1-11H3/b22-21+,27-23+,29-24+,41-25+,42-26+,43-28+,45-30-/t33?,46-,47-,52+,53+,54-/m0/s1 |
| InChIKey | ACBKTNCIIMHQPA-LUBPUBKLSA-N |
| Mol Weight | 839.2 g/mol |
| Molecular Formula | C54H78O7 |
| Exact Mass | 838.574755 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | HO9fW5EApkT |
|---|---|
| Name | all-Trans gyroxanthin diester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 838.574754845 u |
| Formula | C54H78O7 |
| InChI | InChI=1S/C54H78O7/c1-12-13-14-15-16-17-18-19-20-31-49(57)59-40-45(34-35-54-51(8,9)36-46(56)37-53(54,11)61-54)30-24-29-42(3)26-22-21-25-41(2)27-23-28-43(4)32-33-48-50(6,7)38-47(60-44(5)55)39-52(48,10)58/h21-30,32,46-47,56,58H,12-20,31,36-40H2,1-11H3/b22-21+,27-23+,29-24+,41-25+,42-26+,43-28+,45-30-/t33?,46-,47-,52+,53+,54-/m0/s1 |
| InChIKey | ACBKTNCIIMHQPA-LUBPUBKLSA-N |
| Molecular Weight | 839.211 g/mol |
| SMILES | [C@@]12([C@](C[C@](CC2(C)C)(O)[H])(C)O1)C#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)COC(=O)CCCCCCCCCCC |