Analyte Name

5,7-Hexadecadiynoic Acid CoA Ester

Molecular Formula

C37H58N7O17P3S

Molecular Weight

997.88

Accurate Mass

997.28

SMILES

O=C(SCCNC(CCNC([C@H](O)C(COP(O)(OP(O)(OC[C@@H]1[C@@H](OP(O)(O)=O)[C@@H](O)[C@H](N(C=N2)C3=C2C(N)=NC=N3)O1)=O)=O)(C)C)=O)=O)CCCC#CC#CCCCCCCCC

InChI

InChI=1S/C37H58N7O17P3S/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/h24-26,30-32,36,47-48H,4-10,15-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/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) hexadeca-5,7-diynethioate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat