Palmitoyl-(1,N(6))-Ethenocoenzyme A
[CAS# 69680-31-5]

Identification

• Name: Palmitoyl-(1,N(6))-Ethenocoenzyme A
• Synonyms: S-[2-[3-[[(2R)-2-Hydroxy-4-[Hydroxy-[Hydroxy-[[(2R,3S,4R,5R)-4-Hydroxy-5-Imidazo[2,1-F]Purin-3-Yl-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy]Phosphoryl]Oxy-Phosphoryl]Oxy-3,3-Dimethyl-Butanoyl]Amino]Propanoylamino]Ethyl] Hexadecanethioate; Hexadecanethioic Acid S-[2-[[3-[[(2R)-2-Hydroxy-4-[Hydroxy-[Hydroxy-[[(2R,3S,4R,5R)-4-Hydroxy-5-(3-Imidazo[2,1-F]Purinyl)-3-Phosphonooxy-2-Tetrahydrofuranyl]Methoxy]Phosphoryl]Oxyphosphoryl]Oxy-3,3-Dimethyl-1-Oxobutyl]Amino]-1-Oxopropyl]Amino]Ethyl] Ester; Hexadecanethioic Acid S-[2-[3-[[(2R)-2-Hydroxy-4-[Hydroxy-[Hydroxy-[[(2R,3S,4R,5R)-4-Hydroxy-5-Imidazo[2,1-F]Purin-3-Yl-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy]Phosphoryl]Oxy-Phosphoryl]Oxy-3,3-Dimethyl-Butanoyl]Amino]Propanoylamino]Ethyl] Ester
• Molecular Formula: C₃₉H₆₆N₇O₁₇P₃S
• Molecular Weight: 1029.97
• CAS Registry Number: 69680-31-5
• SMILES: [C@H]1(O[C@@H]([C@@H](O[P](=O)(O)O)[C@H]1O)CO[P](O[P](OCC([C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCC)(C)C)(=O)O)(=O)O)[N]2C4=C(N=C2)C3=NC=C[N]3C=N4
• InChI: 1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(48)67-23-21-40-29(47)18-19-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-43-31-35-41-20-22-45(35)26-44-36(31)46/h20,22,26-28,32-34,38,49-50H,4-19,21,23-25H2,1-3H3,(H,40,47)(H,42,51)(H,55,56)(H,57,58)(H2,52,53,54)/t28-,32-,33-,34+,38-/m1/s1
• InChIKey: UIOLIMRYNAGIDL-LFZQUHGESA-N

Properties

• Density: 1.545g/cm³ (Cal.)