Crotonoyl Coenzyme A Trilithium Salt
[CAS 102680-35-3]

Identification

• Name: Crotonoyl Coenzyme A Trilithium Salt
• Synonyms: crotonyl-coenzyme A; S-But-2-enoylcoenzyme A
• Molecular Formula: C₂₅H₄₀N₇O₁₇P₃S
• Molecular Weight: 835.61
• CAS Registry Number: 102680-35-3
• 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=CC
• InChI: 1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20?,24-/m1/s1
• InChIKey: KFWWCMJSYSSPSK-XBTRWLRFSA-N

Properties

• Density: 1.827g/cm³ (Cal.)
• Refractive index: 1.7 (Cal.)