3-Ketooctanoyl-CoA

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] 3-oxooctanethioate

Also Known As: 3-ketooctanoyl-CoA|3-Oxooctanoyl-CoA|S-(3-oxooctanoate|3-Oxooctanoyl coenzyme A|S-(3-oxooctanoic acid|3-oxooctanoyl-coenzyme A|3-ketooctanoyl-coenzyme A|S-(3-oxooctanoate) CoA|S-(3-oxooctanoate) Coenzyme A|3-Oxooctanoyl-CoA; (Acyl-CoA); [M+H]+;|J2.755.103C|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] 3-oxooctanethioate|{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxooctanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid|Adenosine 3 -phosphoric acid 5 -[diphosphoric acid P2-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-(3-oxooctanoylthio)ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester|S-{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} 3-oxooctanethioate

Molecular Formula	C29H48N7O18P3S
Molecular Weight	907.1989 g/mol
LogP	-3.9
Topological Polar Surface Area	406.0 Ų
Hydrogen Bond Donors	9
Hydrogen Bond Acceptors	23
Rotatable Bonds	26
Exact Mass	907.1989
Monoisotopic Mass	907.1989
Heavy Atoms	58
Complexity	1560.0

Chemical Identifiers

CAS Number	54684-64-9
SMILES	CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(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	WPIVBCGRGVNDDT-FFJUWABQSA-N