CHEBI:27490 - 2-fluorobenzoyl-CoA

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ChEBI Name 2-fluorobenzoyl-CoA
ChEBI ID CHEBI:27490
Definition A fluorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-fluorobenzoic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:1097, CHEBI:19578
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)15-5-3-4-6-16(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
InChIKey JJZDBMQDENLSBH-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)c1ccccc1F
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 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 Sources
2-Fluorobenzoyl-CoA KEGG COMPOUND
2-fluorobenzoyl-coenzyme A ChEBI
Manual Xref Database
C02784 KEGG COMPOUND
View more database links
Registry Number Type Source
20380495 Reaxys Registry Number Reaxys
Last Modified
22 April 2015