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CHEBI:188474 - 3-fluorobenzoyl-CoA(4−)

ChEBI IDCHEBI:188474
ChEBI Name3-fluorobenzoyl-CoA(4−)
Stars
ASCII Name3-fluorobenzoyl-CoA(4-)
DefinitionAn acyl-CoA(4−) that is the tetraanion of 3-fluorobenzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions; major microspecies at pH 7.3.
SubmitterAnne Morgat
DownloadsMolfile
FormulaC28H35FN7O17P3S
Net Charge-4
Average Mass885.607
Monoisotopic Mass885.10290
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)c1cccc(F)c1
InChIInChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-7-6-18(37)31-8-9-57-27(41)15-4-3-5-16(29)10-15)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/h3-5,10,13-14,17,20-22,26,38-39H,6-9,11-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1
InChIKeySHBNFVMHAFFMNY-TYHXJLICSA-J
ChEBI Ontology
Outgoing Relation(s)
3-fluorobenzoyl-CoA(4−) (CHEBI:188474) has functional parent 3-fluorobenzoate (CHEBI:28665)
3-fluorobenzoyl-CoA(4−) (CHEBI:188474) is a acyl-CoA(4−) (CHEBI:58342)
3-fluorobenzoyl-CoA(4−) (CHEBI:188474) is conjugate base of 3-fluorobenzoyl-CoA (CHEBI:28042)
Incoming Relation(s)
3-fluorobenzoyl-CoA (CHEBI:28042) is conjugate acid of 3-fluorobenzoyl-CoA(4−) (CHEBI:188474)
Synonym  Source
m-fluorobenzoyl-CoA(4−)SUBMITTER
UniProt Name  Source
3-fluorobenzoyl-CoAUniProt