N-Nitrosotaurocholic Acid
[CAS# 82660-96-6]

Identification

• Name: N-Nitrosotaurocholic Acid
• Synonyms: Sodium 2-[Nitroso-[(4R)-1-Oxo-4-[(3R,5S,7R,10S,12S,13R,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]Ethanesulfonate; Ccris 6158; N-Nitrosotaurocholic Acid Sodium Salt
• Molecular Formula: C₂₆H₄₃N₂NaO₈S
• Molecular Weight: 566.68
• CAS Registry Number: 82660-96-6
• SMILES: [C@]34(C1C(C2[C@]([C@@H](O)C1)([C@H](CC2)[C@@H](CCC(=O)N(N=O)CC[S]([O-])(=O)=O)C)C)[C@H](O)C[C@@H]3C[C@H](O)CC4)C.[Na+]
• InChI: 1S/C26H44N2O8S.Na/c1-15(4-7-23(32)28(27-33)10-11-37(34,35)36)18-5-6-19-24-20(14-22(31)26(18,19)3)25(2)9-8-17(29)12-16(25)13-21(24)30;/h15-22,24,29-31H,4-14H2,1-3H3,(H,34,35,36);/q;+1/p-1/t15-,16+,17-,18-,19?,20?,21-,22+,24?,25+,26-;/m1./s1
• InChIKey: ZRDPHNFMYUMWJY-IBUVTUARSA-M