| SpectraBase Compound ID | CH7bF9CIeXa |
|---|---|
| InChI | InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17?,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 |
| InChIKey | AWDRATDZQPNJFN-JNTCFTHDSA-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 | GXOIqmy6O3j |
|---|---|
| Name | Taurodeoxycholic acid |
| Alternate Name(s) | 2-[[(4R)-4-[(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(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,8R,9S,10S,12S,13R,14S,17R)-3,12-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 2-[[(4R)-4-[(3R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoyl]amino]ethanesulfonic acid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C26H45NO6S |
| InChI | InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17?,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 |
| InChIKey | AWDRATDZQPNJFN-JNTCFTHDSA-N |
| Molecular Weight | 499.707 g/mol |
| SMILES | O[C@]1(C[C@@]2([C@@]3(C(CC[C@]2([C@]2([C@]1([C@@]([C@@](CCC(=O)NCCS(=O)(=O)O)(C)[H])(CC2)[H])C)[H])[H])C[C@@](CC3)(O)[H])C)[H])[H] |
| SPLASH | splash10-0a4i-2092000000-11027d52bb571e50d964 |
| Source of Spectrum | BS-5-93-0 |
| Wiley ID | 1398719 |