| SpectraBase Compound ID | 2vOhDSwzfTL |
|---|---|
| InChI | InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16?,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 |
| InChIKey | WBWWGRHZICKQGZ-FBJWDKEHSA-N |
| Mol Weight | 515.7 g/mol |
| Molecular Formula | C26H45NO7S |
| Exact Mass | 515.291674 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | DWZfpgaS6m0 |
|---|---|
| Name | Taurocholic acid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C26H45NO7S |
| InChI | InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16?,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 |
| InChIKey | WBWWGRHZICKQGZ-FBJWDKEHSA-N |
| Molecular Weight | 515.706 g/mol |
| SMILES | O[C@]1(C[C@@]2([C@@]3(C(C[C@]([C@]2([C@]2([C@]1([C@@]([C@@](CCC(=O)NCCS(=O)(=O)O)(C)[H])(CC2)[H])C)[H])[H])(O)[H])C[C@@](CC3)(O)[H])C)[H])[H] |
| SPLASH | splash10-0udi-2092000000-1e7f01666b407caa4987 |
| Source of Spectrum | BS-5-89-0 |
| Synonyms | 2-[[(4R)-1-oxo-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]ethanesulfonic acid 2-[[(4R)-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid 2-[[(4R)-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid 2-{[(3alpha,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid |
| Wiley ID | 1401287 |