Analyte Name

8-Methyl-6-nonenoyl-CoA

CAS Number

76729-86-7

Molecular Formula

C31 H52 N7 O17 P3 S

Molecular Weight

919.768

Accurate Mass

919.235

SMILES

CC(C)\C=C\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

InChI

InChI=1S/C31H52N7O17P3S/c1-19(2)9-7-5-6-8-10-22(40)59-14-13-33-21(39)11-12-34-29(43)26(42)31(3,4)16-52-58(49,50)55-57(47,48)51-15-20-25(54-56(44,45)46)24(41)30(53-20)38-18-37-23-27(32)35-17-36-28(23)38/h7,9,17-20,24-26,30,41-42H,5-6,8,10-16H2,1-4H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b9-7+/t20-,24-,25-,26+,30-/m1/s1

IUPAC

S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-8-methylnon-6-enethioate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat