Coenzyme A, S-nonanoate

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] nonanethioate

Also Known As: Nonanoyl-coa|Nonanoyl-coenzyme A|CoA S-nonaoate|Coenzyme A, nonanoyl-|Coenzyme A, S-nonanoate|Coenzyme A, S-nonanoate(8CI,9CI)|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] nonanethioate|3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(nonanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)|3'-phosphoadenosine 5'-(3-((3R)-3-hydroxy-2,2-dimethyl-4-((3-((2-(nonanoylsulfanyl)ethyl)amino)-3-oxopropyl)amino)-4-oxobutyl) dihydrogen diphosphate)|3VV|5'-O-[{[{(3R)-3,4-Dihydroxy-4-[(3-hydroxy-3-{[2-(nonanoylsulfanyl)ethyl]imino}propyl)imino]-2,2-dimethylbutoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)|9-{5-O-[{[{3,4-Dihydroxy-4-[(3-hydroxy-3-{[2-(nonanoylsulfanyl)ethyl]imino}propyl)imino]-2,2-dimethylbutoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine|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) nonanethioate|S-[2-[3-[[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] nonanethioate|S-{(3r,5r,9r)-1-[(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)tetrahydrofuran-2-Yl]-3,5,9-Trihydroxy-8,8-Dimethyl-3,5-Dioxido-10,14-Dioxo-2,4,6-Trioxa-11,15-Diaza-3lambda~5~,5lambda~5~-Diphosphaheptadecan-17-Yl} (9z)-Octadec-9-Enethioate (Non-Preferred Name)|s-{(9r)-1-[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3|E5,5|E5-diphosphaheptadecan-17-yl} nonanethioate(non-preferred name)

Molecular Formula	C30H52N7O17P3S
Molecular Weight	907.23535 g/mol
LogP	-2.1
Topological Polar Surface Area	389.0 Ų
Hydrogen Bond Donors	9
Hydrogen Bond Acceptors	22
Rotatable Bonds	27
Exact Mass	907.23535
Monoisotopic Mass	907.23535
Heavy Atoms	58
Complexity	1500.0

Chemical Identifiers

CAS Number	20809-16-9
SMILES	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	WLDUTYVSAGSKIV-FUEUKBNZSA-N