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CHEBI:28042 - 3-fluorobenzoyl-CoA
| Formula | C28H39FN7O17P3S |
| Net Charge | 0 |
| Average Mass | 889.639 |
| Monoisotopic Mass | 889.13200 |
| SMILES | CC(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 |
| InChI | InChI=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)/t17-,20-,21-,22+,26-/m1/s1 |
| InChIKey | SHBNFVMHAFFMNY-TYHXJLICSA-N |
| Roles Classification |
|---|
| Chemical Role: | acyl donor Any donor that can transfer acyl groups between molecular entities. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 3-fluorobenzoyl-CoA (CHEBI:28042) has functional parent 3-fluorobenzoic acid (CHEBI:20021) |
| 3-fluorobenzoyl-CoA (CHEBI:28042) has functional parent benzoyl-CoA (CHEBI:15515) |
| 3-fluorobenzoyl-CoA (CHEBI:28042) is a fluorobenzoyl-CoA (CHEBI:24072) |
| 3-fluorobenzoyl-CoA (CHEBI:28042) is conjugate acid of 3-fluorobenzoyl-CoA(4−) (CHEBI:188474) |
| Incoming Relation(s) |
| 3-fluorobenzoyl-CoA(4−) (CHEBI:188474) is conjugate base of 3-fluorobenzoyl-CoA (CHEBI:28042) |
| IUPAC Name |
|---|
| 3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-fluorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} |
| Synonyms | Source |
|---|---|
| 3-Fluorobenzoyl-CoA | KEGG COMPOUND |
| S-4-fluorobenzoyl-CoA | ChEBI |
| 3-fluorobenzoyl-coenzyme A | ChEBI |
| S-3-fluorobenzoyl-coenzyme A | ChEBI |
| Manual Xrefs | Databases |
|---|---|
| C02792 | KEGG COMPOUND |
| Registry Numbers | Sources |
|---|---|
| Reaxys:20380498 | Reaxys |