Coenzyme A, S-(4-hydroxybenzoate)

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] 4-hydroxybenzenecarbothioate

Also Known As: 4-hydroxybenzoyl-CoA|4-Hydroxybenzoyl-coenzyme A|p-hydroxybenzoyl-CoA|p-hydroxybenzoyl-coenzyme A|p-Hydroxybenzoyl CoA|4-Hydroxybenoyl-CoA|4-hydroxybenzoyl CoA|4-HYDROXYBENZOYL COENZYME A|Coenzyme A, 4-hydroxybenzoyl-|S-(4-hydroxybenzoyl)-CoA|(4-Hydroxybenzoyl)-CoA|Coenzyme A, S-(4-hydroxybenzoate)|S-(4-Hydroxybenzoyl)coenzyme A|Coenzyme A,S-(4-hydroxybenzoate)|c0124|4-hydroxybenzoyl-CoA; (Acyl-CoA); [M+H]+;|BCA|3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(4-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}|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] 4-hydroxybenzenecarbothioate|{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-[(2-{[2-(4-hydroxybenzoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid|3'-phosphoadenosine 5'-(3-((3R)-3-hydroxy-4-((3-((2-((4-hydroxybenzoyl)sulfanyl)ethyl)amino)-3-oxopropyl)amino)-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate)|5'-O-[({[(3R)-3,4-Dihydroxy-4-{[3-hydroxy-3-({2-[(4-hydroxybenzoyl)sulfanyl]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-[(4-hydroxybenzoyl)sulfanyl]ethyl}imino)propyl]imino}-2,2-dimethylbutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine|Adenosine 3 -phosphoric acid 5 -[diphosphoric acid beta-[(R)-3-hydroxy-2,2-dimethyl-4-[[3-[[2-(4-hydroxybenzoylthio)ethyl]amino]-3-oxopropyl]amino]-4-oxobutyl]] ester|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} 4-hydroxybenzenecarbothioate(non-preferred name)|S-{(9R,13S,15S)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} 4-hydroxybenzenecarbothioate (non-preferred name)

Molecular Formula	C28H40N7O18P3S
Molecular Weight	887.13635 g/mol
LogP	-4.3
Topological Polar Surface Area	409.0 Ų
Hydrogen Bond Donors	10
Hydrogen Bond Acceptors	23
Rotatable Bonds	21
Exact Mass	887.13635
Monoisotopic Mass	887.13635
Heavy Atoms	57
Complexity	1540.0

Chemical Identifiers

CAS Number	33360-21-3
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)C4=CC=C(C=C4)O)O
InChIKey	LTVXPVBFJBTNIJ-TYHXJLICSA-N