| SpectraBase Compound ID | AdtWDBaSQkn |
|---|---|
| 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-BQDMQQJCSA-N |
| Mol Weight | 839.2 g/mol |
| Molecular Formula | C54H78O7 |
| Exact Mass | 838.574755 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 6YqOI7cPIsZ |
|---|---|
| Name | 9-cis-Gyroxanthin diester |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| 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-BQDMQQJCSA-N |
| Molecular Weight | 839.211 g/mol |
| SMILES | O[C@@]1(C[C@@]2([C@](C#C\C(=C/C=C/C(=C/C=C/C=C/(\C=C\C=C\(C=C=C3[C@@](C[C@](CC3(C)C)(OC(=O)C)[H])(O)C)C)C)C)COC(=O)CCCCCCCCCCC)(C(C1)(C)C)O2)C)[H] |
| SPLASH | splash10-0002-0920000040-f516e7fe530aeb89cd2a |
| Source of Spectrum | F-56-9054-(9-cis 12) |
| Wiley ID | 859228 |