| SpectraBase Compound ID | I22HDRAZnUj |
|---|---|
| InChI | InChI=1S/C25H40O4/c1-15(7-10-22(28)29)19-5-4-6-20-18-9-8-16-13-17(26)11-12-24(16,2)23(18)21(27)14-25(19,20)3/h15-20,23,26H,4-14H2,1-3H3,(H,28,29)/t15-,16-,17-,18+,19-,20+,23-,24+,25-/m1/s1 |
| InChIKey | NHUXOZMGIAOAEV-PPODUPMNSA-N |
| Mol Weight | 404.6 g/mol |
| Molecular Formula | C25H40O4 |
| Exact Mass | 404.29266 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BoUP9aHsZD3 |
|---|---|
| Name | 11-Oxohomolithocholic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 404.292659764 u |
| Formula | C25H40O4 |
| InChI | InChI=1S/C25H40O4/c1-15(7-10-22(28)29)19-5-4-6-20-18-9-8-16-13-17(26)11-12-24(16,2)23(18)21(27)14-25(19,20)3/h15-20,23,26H,4-14H2,1-3H3,(H,28,29)/t15-,16-,17-,18+,19-,20+,23-,24+,25-/m1/s1 |
| InChIKey | NHUXOZMGIAOAEV-PPODUPMNSA-N |
| Molecular Weight | 404.591 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC[C@]4([C@@]([C@]3(C(C2)=O)[H])(CC[C@@](O)(C4)[H])C)[H])[H])(CCC[C@@]1([C@@](CCC(=O)O)(C)[H])[H])[H])C |