Analyte Name

betahydroxybutyryl Coenzyme A Sodium Salt-13C4

Molecular Formula

C21 13C4 H38 N7 O18 P3 S4 . xNa

Molecular Weight

876.55

Accurate Mass

876.13

SMILES

O[C@H]1[C@@H](O[C@@H]([C@H]1OP([O-])([O-])=O)COP(OP(OCC(C)(C)[C@@H](O)C(NCCC(NCCS[13C]([13C]([H])([H])[13C](O)([H])[13C]([H])([H])[H])=O)=O)=O)([O-])=O)([O-])=O)N2C3=NC=NC(N)=C3N=C2

InChI

InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13?,14-,18-,19-,20+,24-/m1/s1/i1+1,8+1,13+1,16+1

IUPAC

(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(((((((3R)-3-hydroxy-4-((3-((2-((3-hydroxybutanoyl-1,2,3,4-13C4)thio)ethyl)amino)-3-oxopropyl)amino)-2,2-dimethyl-4-oxobutoxy)oxidophosphoryl)oxy)oxidophosphoryl)oxy)methyl)tetrahydrofuran-3-yl phosphate

SIL Type

Carbon

Country of Origin

CANADA

Product Type

Stable Isotope Labelled

Product Format

Neat