Coenzyme A-S-Hexadecanoate
[CAS# 1763-10-6]

Identification

• Name: Coenzyme A-S-Hexadecanoate
• Synonyms: S-[2-[3-[[4-[[[5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxy-2-Hydroxy-3,3-Dimethyl-Butanoyl]Amino]Propanoylamino]Ethyl] Hexadecanethioate; Hexadecanethioic Acid S-[2-[[3-[[4-[[[5-(6-Amino-9-Purinyl)-4-Hydroxy-3-Phosphonooxy-2-Tetrahydrofuranyl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl]Oxy-2-Hydroxy-3,3-Dimethyl-1-Oxobutyl]Amino]-1-Oxopropyl]Amino]Ethyl] Ester; Hexadecanethioic Acid S-[2-[3-[[4-[[[5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxy-2-Hydroxy-3,3-Dimethyl-Butanoyl]Amino]Propanoylamino]Ethyl] Ester
• Molecular Formula: C₃₇H₆₆N₇O₁₇P₃S
• Molecular Weight: 1005.95
• CAS Registry Number: 1763-10-6
• EINECS: 217-177-7
• SMILES: C1=NC3=C([N]1C2OC(CO[P](O[P](OCC(C(C(NCCC(NCCSC(CCCCCCCCCCCCCCC)=O)=O)=O)O)(C)C)(O)=O)(O)=O)C(C2O)O[P](O)(O)=O)N=CN=C3N
• InChI: 1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)
• InChIKey: MNBKLUUYKPBKDU-UHFFFAOYSA-N

Properties

• Density: 1.549g/cm³ (Cal.)