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Octanoyl-2,4,6,8-[13C4] Coenzyme A, lithium salt

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General Information
Catalog: BLP-001114
Molecular Formula: C25[13C]4H47Li3N7O17P3S
Molecular Weight: 897.70 (free acid)

Chemical Structure

Synonyms	Capryloyl-2,4,6,8-13C4 coenzyme A, lithium salt; Octanoyl-2,4,6,8-13C4 coenzyme A, lithium salt
IUPAC Name	trilithium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-(2-(2,4,6,8-13C4)octanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate
Canonical SMILES	[Li+].[Li+].[Li+].CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)[O-])O
InChI	InChI=1S/C29H50N7O17P3S.3Li/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36;;;/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44);;;/q;3*+1/p-3/t18-,22-,23-,24+,28-;;;/m1.../s1/i1+1,5+1,7+1,9+1;;;
InChI Key	TUTBZLHSPWATJF-AENIDCCJSA-K
Purity	95% by CP; 99% atom 13C