3-oxoadipyl-CoA

6-[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]ethylsulfanyl]-4,6-dioxohexanoic acid

Also Known As: 3-oxoadipyl-CoA|beta-ketoadipyl-CoA|S-(5-carboxy-3-oxopentanoyl)-coenzyme A|CHEBI:15490; (Acyl-CoA); [M+H]+;|3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxy-3-oxopentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}|3'-phosphoadenosine 5'-(3-((3R)-4-((3-((2-((5-carboxy-3-oxopentanoyl)sulfanyl)ethyl)amino)-3-oxopropyl)amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate)|6-((2-((3-(((2R)-4-(((((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-1,2-dihydroxy-3,3-dimethylbutylidene)amino)-1-hydroxypropylidene)amino)ethyl)sulfanyl)-4,6-dioxohexanoic acid|6-[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]ethylsulfanyl]-4,6-dioxohexanoic acid

Molecular Formula	C27H42N7O20P3S
Molecular Weight	909.14185 g/mol
LogP	-1.5113
Topological Polar Surface Area	418.0 Ų
Hydrogen Bond Donors	10
Hydrogen Bond Acceptors	20
Rotatable Bonds	24
Exact Mass	909.14185
Monoisotopic Mass	909.14185
Heavy Atoms	58
Complexity	1964.9731

Chemical Identifiers

CAS Number	6008-96-4
SMILES	CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(=O)O)O