Taurocholic Acid
[CAS# 81-24-3]

Identification

• Classification: Natural product >> Steroidal compound
• Name: Taurocholic Acid
• Synonyms: 2-[[(4R)-1-Oxo-4-[(3R,5S,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-[(3.Alpha.,7.Alpha.,12.Alpha.-Trihydroxy-24-Oxo-5.Beta.-Cholan-24-Yl)Amino]Ethanesulfonic Acid; 3.Alpha.,7.Alpha.,12.Alpha.-Trihydroxy-5.Beta.-Cholanic Acid 24-Taurine
• Molecular Formula: C₂₆H₄₅NO₇S
• Molecular Weight: 515.70
• CAS Registry Number: 81-24-3
• EINECS: 201-336-2
• SMILES: [C@H]24[C@H]1[C@@]([C@@H]([C@@H](CCC(NCC[S](O)(=O)=O)=O)C)CC1)([C@@H](O)C[C@@H]2[C@@]3([C@@H](C[C@H](O)CC3)C[C@H]4O)C)C
• 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-HZAMXZRMSA-N

Properties

• Density: 1.265g/cm³ (Cal.)