CHEBI:15498 - 4-chlorobenzoyl-CoA

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ChEBI Name 4-chlorobenzoyl-CoA ChEBI ID CHEBI:15498 Definition A chlorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-chlorobenzoic acid Stars This entity has been manually annotated by the ChEBI Team. Secondary ChEBI IDs CHEBI:20335, CHEBI:11974, CHEBI:1804 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 C28H39ClN7O17P3S Net Charge 0 Average Mass 906.08622 Monoisotopic Mass 905.10245 InChI InChI=1S/C28H39ClN7O17P3S/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 DEPSOKCZMQPCBI-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(Cl)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-chlorobenzoyl-CoA (CHEBI:15498) has functional parent 4-chlorobenzoic acid (CHEBI:30747) 4-chlorobenzoyl-CoA (CHEBI:15498) has functional parent benzoyl-CoA (CHEBI:15515) 4-chlorobenzoyl-CoA (CHEBI:15498) is a chlorobenzoyl-CoA (CHEBI:23136) 4-chlorobenzoyl-CoA (CHEBI:15498) is a monochlorobenzenes (CHEBI:83403) 4-chlorobenzoyl-CoA (CHEBI:15498) is conjugate acid of 4-chlorobenzoyl-CoA(4−) (CHEBI:57354) Incoming 4-chlorobenzoyl-CoA(4−) (CHEBI:57354) is conjugate base of 4-chlorobenzoyl-CoA (CHEBI:15498) IUPAC Name 3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-chlorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} Synonyms Sources 4-Cba-coa ChemIDplus 4-Chlorobenzoyl coa KEGG COMPOUND 4-Chlorobenzoyl coenzyme A ChemIDplus 4-Chlorobenzoyl-CoA KEGG COMPOUND Coenzyme A, S-(4-chlorobenzoate) ChemIDplus Manual Xrefs Databases c0190 UM-BBD C06387 KEGG COMPOUND View more database links Registry Number Type Source 117380-98-0 CAS Registry Number ChemIDplus Citation Type Source 8218302 PubMed citation Europe PMC Last Modified 23 October 2014