Coenzyme A S-(3-Oxobutanoate) Tetrasodium Salt
[CAS# 102029-52-7]

Identification

• Name: Coenzyme A S-(3-Oxobutanoate) Tetrasodium Salt
• Synonyms: Acetoacetyl Coenzyme A Sodium Salt Hydrate,Acetoacetyl-Coana3; Coenzyme A Acetoacetyl Derivative Trisodium Salt Hydrate; Acetoacetyl Coenzyme A Hydrate Sodium Salt
• Molecular Formula: C₂₅H₃₇N₇Na₃O₁₈P₃S
• Molecular Weight: 917.55
• CAS Registry Number: 102029-52-7
• SMILES: O=C(NCCSC(=O)CC(=O)C)CCNC(=O)C(C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O.[Na+].[Na+].[Na+]
• InChI: 1S/C25H40N7O18P3S.3Na/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32;;;/h11-12