Eicosapentaenoic Acid-Coenzyme A
[CAS# 121935-04-4]

Identification

• Name: Eicosapentaenoic Acid-Coenzyme A
• Synonyms: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-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] (4E,7E,10E,13E,16E)-Icosa-4,7,10,13,16-Pentaenethioate; (4E,7E,10E,13E,16E)-Icosa-4,7,10,13,16-Pentaenethioic Acid S-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-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; (4E,7E,10E,13E,16E)-Icosa-4,7,10,13,16-Pentaenethioic Acid S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-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: C₄₁H₆₄N₇O₁₇P₃S
• Molecular Weight: 1051.97
• CAS Registry Number: 121935-04-4
• 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)CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CCC)(C)C)(=O)O)(=O)O)[N]2C3=C(N=C2)C(=NC=N3)N
• InChI: 1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h6-7,9-10,12-13,15-16,18-19,28-30,34-36,40,51-52H,4-5,8,11,14,17,20-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b7-6+,10-9+,13-12+,16-15+,19-18+/t30-,34-,35-,36+,40-/m1/s1
• InChIKey: QBCOIRBQTCIPGA-WYQRDQHPSA-N

Properties

• Density: 1.475g/cm³ (Cal.)