2-{[(1beta,3alpha,5beta,7alpha,8xi,9xi,14xi)-1,3,7,14-Tetrahydroxy-24-Oxocholan-24-Yl]Amino}Ethanesulfonic Acid
[CAS# 142608-64-8]

Identification

• Name: 2-{[(1beta,3alpha,5beta,7alpha,8xi,9xi,14xi)-1,3,7,14-Tetrahydroxy-24-Oxocholan-24-Yl]Amino}Ethanesulfonic Acid
• Synonyms: Tauro-1-hydroxycholic acid; Tauro-CA-1β-ol
• Molecular Formula: C₂₆H₄₅NO₈S
• Molecular Weight: 531.70
• CAS Registry Number: 142608-64-8
• SMILES: O=S(=O)(O)CCNC(=O)CC[C@H]([C@H]3CCC4(O)C2C([C@@]1([C@@H](C[C@H](O)C[C@H]1O)C[C@H]2O)C)CC[C@]34C)C
• InChI: 1S/C26H45NO8S/c1-15(4-5-22(31)27-10-11-36(33,34)35)18-7-9-26(32)23-19(6-8-24(18,26)2)25(3)16(13-20(23)29)12-17(28)14-21(25)30/h15-21,23,28-30,32H,4-14H2,1-3H3,(H,27,31)(H,33,34,35)/t15-,16+,17+,18-,19?,20-,21-,23?,24-,25+,26?/m1/s1
• InChIKey: ZZBPROOCQLCTDL-OMVCMMTCSA-N

Properties

• Density: 1.331g/cm³ (Cal.)
• Refractive index: 1.587 (Cal.)