Analyte Name

trans-2-Hexadecenoyl Coenzyme A Sodium

Molecular Formula

C37H64N7O17P3S.xNa

Molecular Weight

1003.93

Accurate Mass

1003.33

SMILES

NC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(OP(O)(OCC(C)([C@H](C(NCCC(NCCSC(/C=C/CCCCCCCCCCCCC)=O)=O)=O)O)C)=O)(O)=O)OP(O)(O)=O)O.Na

InChI

InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b17-16+/t26-,30-,31-,32+,36-/m1/s1

IUPAC

S-(2-(3-((2R)-4-(((((((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-2-hydroxy-3,3-dimethylbutanamido)propanamido)ethyl) (E)-Hexadec-2-enethioate Sodium

Alternate CAS Number

Free acid: 4460-95-1

Country of Origin

CANADA

Product Format

Neat