Phytanic acid coenzyme A ester
[CAS# 146622-45-9]

Identification

• Name: Phytanic acid coenzyme A ester
• Synonyms: Phytanoyl-CoA; C02060
• Molecular Formula: C₄₁H₇₄N₇O₁₇P₃S
• Molecular Weight: 1062.05
• CAS Registry Number: 146622-45-9
• SMILES: O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n2cnc1c(ncnc12)N)[C@H](O)[C@@H]3OP(=O)(O)O)C[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
• InChI: 1S/C41H74N7O17P3S/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-16-29(5)21-32(50)69-20-19-43-31(49)17-18-44-39(53)36(52)41(6,7)23-62-68(59,60)65-67(57,58)61-22-30-35(64-66(54,55)56)34(51)40(63-30)48-25-47-33-37(42)45-24-46-38(33)48/h24-30,34-36,40,51-52H,8-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t27-,28-,29+,30-,34-,35-,36?,40-/m1/s1
• InChIKey: NRJQGHHZMSOUEN-IYJVDCLDSA-N

Properties

• Density: 1.496g/cm³ (Cal.)
• Refractive index: 1.621 (Cal.)