| SpectraBase Compound ID | 6kPv5t19OCt |
|---|---|
| InChI | InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1 |
| InChIKey | MAFJMPFLJJCSTB-FQBQTYDJSA-N |
| Mol Weight | 404.5 g/mol |
| Molecular Formula | C24H36O5 |
| Exact Mass | 404.256274 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3UHsT8KhCCP |
|---|---|
| Name | 7,12-Diketolithocholic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 404.256274254 u |
| Formula | C24H36O5 |
| InChI | InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1 |
| InChIKey | MAFJMPFLJJCSTB-FQBQTYDJSA-N |
| Molecular Weight | 404.547 g/mol |
| SMILES | [C@@]1(CC[C@]2([C@@](C1)(CC([C@@]1([C@@]2(CC(=O)[C@]2([C@]1(CC[C@@]2([C@@](CCC(O)=O)(C)[H])[H])[H])C)[H])[H])=O)[H])C)(O)[H] |