Benzoyl coenzyme A trilithium

• CAT Number: I041101
• CAS Number: 102185-37-5
• Molecular Formula: C28H37Li3N7O17P3S
• Molecular Weight: 889.44
• Purity: ≥95%
• Synonyms: trilithium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-(2-benzoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate
• InChI: InChI=1S/C28H40N7O17P3S.3Li/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35;;;/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43);;;/q;3*+1/p-3/t17-,20-,21-,22+,26-;;;/m1.../s1
• InChIKey: KIGJHLUVSFPNCQ-GHKZVKPSSA-K
• SMILES: [Li+].[Li+].[Li+].CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)[O-])C(C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4)O

Benzoyl coenzyme A trilithium is an intermediate of the CoA-dependent epoxide pathway. Benzoyl coenzyme A trilithium can be used to study the metabolism of benzoate[1].

Reference

[1]. Sander K, et al. Expression of benzoyl-CoA metabolism genes in the lignocellulolytic host Caldicellulosiruptor bescii. AMB Express. 2019 May 4;9(1):59.
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