Coenzyme A, S-9,12-octadecadienoate

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] octadeca-9,12-dienethioate

Also Known As: Linoleoyl-coenzyme A|Coenzyme A,S-linolenate (8CI)|Coenzyme A, S-9,12-octadecadienoate|18:3 (n3) Coenzyme A ammonium salt|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] octadeca-9,12-dienethioate|Coenzyme A,S-(9Z,12Z,15Z)-9,12,15-octadecatrienoate|(9Z, 12Z, 15Z-octadecatrienoyl) Coenzyme A (ammonium salt)|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] (9E,12E)-octadeca-9,12-dienethioate|S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} octadeca-9,12-dienethioate

Molecular Formula	C39H66N7O17P3S
Molecular Weight	1029.3448 g/mol
LogP	1.1
Topological Polar Surface Area	389.0 Ų
Hydrogen Bond Donors	9
Hydrogen Bond Acceptors	22
Rotatable Bonds	34
Exact Mass	1029.3448
Monoisotopic Mass	1029.3448
Heavy Atoms	67
Complexity	1750.0

Chemical Identifiers

CAS Number	40757-80-0
SMILES	CCCCCC=CCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChIKey	YECLLIMZHNYFCK-LFZQUHGESA-N