| SpectraBase Compound ID | 2joHmegIlto |
|---|---|
| InChI | InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) |
| InChIKey | BHTRKEVKTKCXOH-UHFFFAOYSA-N |
| Mol Weight | 499.7 g/mol |
| Molecular Formula | C26H45NO6S |
| Exact Mass | 499.296759 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | EwOpbQxALlK |
|---|---|
| Name | Taurochenodeoxycholic acid |
| Alternate Name(s) | 2-[(3,7-dihydroxy-24-oxocholan-24-yl)amino]ethanesulfonic acid 2-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid 2-[4-[10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid 2-[[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-oxopentyl]amino]ethanesulfonic acid |
| CAS Registry Number | 516-35-8 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C26H45NO6S |
| InChI | InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) |
| InChIKey | BHTRKEVKTKCXOH-UHFFFAOYSA-N |
| Molecular Weight | 499.707 g/mol |
| SMILES | OC1C2C(C3(C(CC(CC3)O)C1)C)CCC1(C2CCC1C(CCC(NCCS(O)(=O)=O)=O)C)C |
| SPLASH | splash10-0a4i-2059000000-d6aead855890c8b25b36 |
| Source of Spectrum | BS-5-91-0 |
| Wiley ID | 1398717 |