choloyl-CoA

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] (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanethioate

Also Known As: Choloyl-CoA|Cholyl-coenzyme A|cholyl-CoA|Choloyl-coenzyme A|Cholanoyl Coenzyme A|Coenzyme A, S-cholate|1.2-Diphenyl-1.2-diphospha-cyclopentan|3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanoyl-CoA|3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-one-CoA|S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)-CoA|3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl-CoA|3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl-coenzyme A|7-alpha-12-alpha-dihydroxy-3-oxo-5-beta-cholyl-Coa|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] (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanethioate|3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholanoyl-CoA|y]phosphinyl]oxy]phosphinyl]-3-O-phosphono-beta-D-ribofuranosyl]-|3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}|Cholane-24-thioic acid, 3,7,12-trihydroxy-, S-ester with coenzyme A,(3a,5b,7a,12a)-|(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(((hydroxy(((hydroxy((3-hydroxy-2,2-dimethyl-3-((2-((2-((4-((1S,5R,9R,11S,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadecan-14-yl)pentanoyl)sulfanyl)ethyl)carbamoyl)ethyl)carbamoyl)propoxy))phosphoryl)oxy))phosphoryl)oxy)methyl)oxolan-3-yl)oxy)phosphonic acid|{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-({4-[(1S,5R,9R,11S,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid|3'-phosphoadenosine 5'-(3-((3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-((3-oxo-3-((2-((3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)sulfanyl)ethyl)amino)propyl)amino)butyl) dihydrogen diphosphate)|9H-purin-6-amine,9-[5-O-[hydroxy[[hydroxy[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]thio]ethyl]amino]propyl]amino]butyl]ox|Cholane-24-thioic acid, 3,7,12-trihydroxy-, S-ester with coenzyme A, (3alpha,5beta,7alpha,12alpha)-|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) (4R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-17-yl)pentanethioate

Molecular Formula	C45H74N7O20P3S
Molecular Weight	1157.3922 g/mol
LogP	-1.9
Topological Polar Surface Area	450.0 Ų
Hydrogen Bond Donors	12
Hydrogen Bond Acceptors	25
Rotatable Bonds	24
Exact Mass	1157.3922
Monoisotopic Mass	1157.3922
Heavy Atoms	76
Complexity	2210.0

Chemical Identifiers

CAS Number	6050-48-2
SMILES	C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C
InChIKey	ZKWNOTQHFKYUNU-JGCIYWTLSA-N