2-{[(3alpha,5beta,7alpha,8xi,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid
[CAS# 86386-60-9]

Identification

• Name: 2-{[(3alpha,5beta,7alpha,8xi,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid
• Synonyms: 2-(((3α,5β,7α,12α)-3,7,12-Trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid
• Molecular Formula: C₂₆H₄₅NO₇S
• Molecular Weight: 515.70
• CAS Registry Number: 86386-60-9
• SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)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: 1.3±0.1g/cm³ (Cal.)

References

• (1): Brandon Bartling, Lu Li and Chung-Chiun Liu. Determination of total bile acid levels using a thick-film screen-printed Ir/C sensor for the detection of liver disease, Analyst, 2009, 134, 973.