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
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)
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 Waiting for Citations Type Source
12044179 PubMed citation Europe PMC
Last Modified
22 April 2015