CHEBI:27677 - 4-fluorobenzoyl-CoA

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ChEBI Name 4-fluorobenzoyl-CoA ChEBI ID CHEBI:27677 Definition A fluorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-fluorobenzoic acid. Stars This entity has been manually annotated by the ChEBI Team. Secondary ChEBI IDs CHEBI:1829, CHEBI:20365 Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C28H39FN7O17P3S Net Charge 0 Average Mass 889.63193 Monoisotopic Mass 889.13200 InChI InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1 InChIKey ORILDBXADZMSHG-TYHXJLICSA-N SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(F)cc1 Roles Classification Chemical Role(s): acyl donor Any donor that can transfer acyl groups between molecular entities. (via acyl-CoA ) View more via ChEBI Ontology ChEBI Ontology Outgoing 4-fluorobenzoyl-CoA (CHEBI:27677) has functional parent 4-fluorobenzoic acid (CHEBI:20364) 4-fluorobenzoyl-CoA (CHEBI:27677) has functional parent benzoyl-CoA (CHEBI:15515) 4-fluorobenzoyl-CoA (CHEBI:27677) is a fluorobenzoyl-CoA (CHEBI:24072) 4-fluorobenzoyl-CoA (CHEBI:27677) is conjugate acid of 4-fluorobenzoyl-CoA(4−) (CHEBI:188475) Incoming 4-fluorobenzoyl-CoA(4−) (CHEBI:188475) is conjugate base of 4-fluorobenzoyl-CoA (CHEBI:27677) IUPAC Name 3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-fluorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} Synonyms Sources 4-Fluorobenzoyl-CoA KEGG COMPOUND 4-fluorobenzoyl-coenzyme A ChEBI 4-fluorobenzoylcoenzyme A ChEBI S-4-fluorobenzoyl CoA ChEBI S-4-fluorobenzoyl coenzyme A ChEBI Manual Xref Database C02802 KEGG COMPOUND View more database links Registry Number Type Source 8399074 Reaxys Registry Number Reaxys Citation Type Source 12044179 PubMed citation Europe PMC Last Modified 22 April 2015