| SpectraBase Compound ID | FcBSj2vTMlF |
|---|---|
| InChI | InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17?,18?,19?,20?,22?,23-,24+,25-,26-/m1/s1 |
| InChIKey | XSOLDPYUICCHJX-QZWOQUDZSA-N |
| Mol Weight | 515.7 g/mol |
| Molecular Formula | C26H45NO7S |
| Exact Mass | 515.291674 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IqknGHSdZZU |
|---|---|
| Name | Taurohyocholate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 515.291673960 u |
| Formula | C26H45NO7S |
| InChI | InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17?,18?,19?,20?,22?,23-,24+,25-,26-/m1/s1 |
| InChIKey | XSOLDPYUICCHJX-QZWOQUDZSA-N |
| Molecular Weight | 515.706 g/mol |
| SMILES | C1([C@@]2(C)CCC3[C@@]4(C)CC[C@@](O)(CC4[C@]([C@](C3C2CC1)(O)[H])(O)[H])[H])[C@](C)(CCC(NCCS(=O)(=O)O)=O)[H] |