(3a,5b,12a)- 12-Hydroxy-3-(Sulfooxy)-Cholan-24-Oic Acid
[CAS# 67030-48-2]

Identification

• Name: (3a,5b,12a)- 12-Hydroxy-3-(Sulfooxy)-Cholan-24-Oic Acid
• Synonyms: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-Hydroxy-10,13-Dimethyl-3-Sulfoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Valeric Acid; 3-Sulfodeoxycholic Acid; 3Alpha-Sulfooxy-12Alpha-Hydroxy-5Beta-Cholan-24-Oic Acid
• Molecular Formula: C₂₄H₄₀O₇S
• Molecular Weight: 472.64
• CAS Registry Number: 67030-48-2
• SMILES: [C@H]1(CC[C@]3([C@@H](C1)CC[C@H]4[C@@H]2CC[C@H]([C@@H](CCC(=O)O)C)[C@@]2(C)[C@H](C[C@H]34)O)C)O[S](=O)(=O)O
• InChI: 1S/C24H40O7S/c1-14(4-9-22(26)27)18-7-8-19-17-6-5-15-12-16(31-32(28,29)30)10-11-23(15,2)20(17)13-21(25)24(18,19)3/h14-21,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
• InChIKey: ARGCPGOJOKCMSW-LLQZFEROSA-N

Properties

• Density: 1.288g/cm³ (Cal.)