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CHEBI:27490 - 2-fluorobenzoyl-CoA

ChEBI IDCHEBI:27490
ChEBI Name2-fluorobenzoyl-CoA
Stars
DefinitionA fluorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-fluorobenzoic acid.
Secondary ChEBI IDsCHEBI:1097, CHEBI:19578
Last Modified22 April 2015
DownloadsMolfile
FormulaC28H39FN7O17P3S
Net Charge0
Average Mass889.639
Monoisotopic Mass889.13200
SMILESCC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1F
InChIInChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)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
InChIKeyJJZDBMQDENLSBH-TYHXJLICSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
2-fluorobenzoyl-CoA (CHEBI:27490) has functional parent 2-fluorobenzoic acid (CHEBI:19577)
2-fluorobenzoyl-CoA (CHEBI:27490) has functional parent benzoyl-CoA (CHEBI:15515)
2-fluorobenzoyl-CoA (CHEBI:27490) is a fluorobenzoyl-CoA (CHEBI:24072)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-fluorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
2-Fluorobenzoyl-CoAKEGG COMPOUND
2-fluorobenzoyl-coenzyme AChEBI
Manual XrefsDatabases
C02784KEGG COMPOUND
Registry NumbersSources
Reaxys:20380495Reaxys